GENERAL INFO

Title: benomyl_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251729
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: -989.398865974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 1.6844 0.3119 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7899 -125.8797 -126.8930 -2.6104 -1.9349 0.2076

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Energies

Energy Value Units
SCF Done: -989.398865974 Eh
Zero-point correction 0.318445 Eh
Thermal correction to Energy 0.338318 Eh
Thermal correction to Enthalpy 0.339262 Eh
Thermal correction to Gibbs Free Energy 0.267478 Eh
Sum of electronic and zero-point Energies -989.080421 Eh
Sum of electronic and thermal Energies -989.060548 Eh
Sum of electronic and thermal Enthalpies -989.059604 Eh
Sum of electronic and thermal Free Energies -989.131388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 1.6844 0.3119 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7899 -125.8796 -126.8930 -2.6103 -1.9349 0.2076

JOB |

Energies

Energy Value Units
SCF Done: -989.398865974 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 1.6844 0.3119 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7899 -125.8797 -126.8930 -2.6104 -1.9349 0.2076

JOB |

Energies

Energy Value Units
SCF Done: -989.398865974 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 1.6844 0.3119 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7899 -125.8797 -126.8930 -2.6104 -1.9349 0.2076

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468721714 Eh

Energy Value Units
HF -989.4687217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3591 1.5695 0.2808 1.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0961 -126.0813 -126.3676 -2.8116 -1.8907 0.1461

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