GENERAL INFO

Title: benomyl_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251708
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: -989.398477586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 1.2655 0.3719 1.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0897 -119.1004 -127.5064 -7.4084 2.2139 -1.5211

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Energies

Energy Value Units
SCF Done: -989.398477586 Eh
Zero-point correction 0.318078 Eh
Thermal correction to Energy 0.338133 Eh
Thermal correction to Enthalpy 0.339078 Eh
Thermal correction to Gibbs Free Energy 0.267060 Eh
Sum of electronic and zero-point Energies -989.080400 Eh
Sum of electronic and thermal Energies -989.060344 Eh
Sum of electronic and thermal Enthalpies -989.059400 Eh
Sum of electronic and thermal Free Energies -989.131417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 1.2655 0.3719 1.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0897 -119.1004 -127.5064 -7.4084 2.2139 -1.5211

JOB |

Energies

Energy Value Units
SCF Done: -989.398477586 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 1.2655 0.3719 1.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0898 -119.1004 -127.5064 -7.4085 2.2139 -1.5211

JOB |

Energies

Energy Value Units
SCF Done: -989.398477586 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 1.2655 0.3719 1.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0898 -119.1004 -127.5064 -7.4085 2.2139 -1.5211

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468554486 Eh

Energy Value Units
HF -989.4685545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 1.2479 0.3275 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1838 -119.5478 -126.9807 -7.3660 2.1646 -1.5694

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