GENERAL INFO

Title: benomyl_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251697
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.397461362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5804 0.3335 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2712 -126.9948 -2.0901 -3.2253 -0.1246

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Energies

Energy Value Units
SCF Done: -989.397461362 Eh
Zero-point correction 0.318361 Eh
Thermal correction to Energy 0.338240 Eh
Thermal correction to Enthalpy 0.339184 Eh
Thermal correction to Gibbs Free Energy 0.267772 Eh
Sum of electronic and zero-point Energies -989.079101 Eh
Sum of electronic and thermal Energies -989.059221 Eh
Sum of electronic and thermal Enthalpies -989.058277 Eh
Sum of electronic and thermal Free Energies -989.129689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5804 0.3335 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2712 -126.9948 -2.0901 -3.2253 -0.1246

JOB |

Energies

Energy Value Units
SCF Done: -989.397461362 Eh

Energy Value Units
HF -989.3974614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5804 0.3335 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2712 -126.9948 -2.0900 -3.2253 -0.1246

JOB |

Energies

Energy Value Units
SCF Done: -989.397461362 Eh

Energy Value Units
HF -989.3974614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5804 0.3335 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2712 -126.9948 -2.0900 -3.2253 -0.1246

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.467290478 Eh

Energy Value Units
HF -989.4672905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3313 1.4662 0.2910 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1848 -125.4614 -126.4702 -2.3021 -3.1768 -0.2027

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