GENERAL INFO

Title: benomyl_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251739
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: -989.398792290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 1.4350 0.4700 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211

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Energies

Energy Value Units
SCF Done: -989.398792290 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338132 Eh
Thermal correction to Enthalpy 0.339076 Eh
Thermal correction to Gibbs Free Energy 0.267304 Eh
Sum of electronic and zero-point Energies -989.080598 Eh
Sum of electronic and thermal Energies -989.060660 Eh
Sum of electronic and thermal Enthalpies -989.059716 Eh
Sum of electronic and thermal Free Energies -989.131488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 1.4350 0.4700 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211

JOB |

Energies

Energy Value Units
SCF Done: -989.398792290 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 1.4350 0.4700 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211

JOB |

Energies

Energy Value Units
SCF Done: -989.398792290 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 1.4350 0.4700 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468749878 Eh

Energy Value Units
HF -989.4687499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2001 1.3712 0.4194 1.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0230 -123.5407 -126.5580 -3.9758 3.8079 -1.3232

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