GENERAL INFO

Title: A_acc_invert
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216144
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C10H10N2O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -572.012281478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 1.7881 0.0009 1.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1384 -85.8037 -71.6872 -2.3200 -0.0019 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -572.012281478 Eh
Zero-point correction 0.181135 Eh
Thermal correction to Energy 0.193393 Eh
Thermal correction to Enthalpy 0.194337 Eh
Thermal correction to Gibbs Free Energy 0.140937 Eh
Sum of electronic and zero-point Energies -571.831146 Eh
Sum of electronic and thermal Energies -571.818889 Eh
Sum of electronic and thermal Enthalpies -571.817945 Eh
Sum of electronic and thermal Free Energies -571.871344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 1.7881 0.0009 1.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1384 -85.8037 -71.6872 -2.3200 -0.0019 -0.0064

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