GENERAL INFO

Title: 000212846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -458.055013236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 1.2605 -1.4472 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2708 -57.8946 -60.7442 7.9329 -3.3073 -1.9864

JOB |

Energies

Energy Value Units
SCF Done: -458.054978134 Eh
Zero-point correction 0.183932 Eh
Thermal correction to Energy 0.194407 Eh
Thermal correction to Enthalpy 0.195351 Eh
Thermal correction to Gibbs Free Energy 0.148053 Eh
Sum of electronic and zero-point Energies -457.871046 Eh
Sum of electronic and thermal Energies -457.860571 Eh
Sum of electronic and thermal Enthalpies -457.859627 Eh
Sum of electronic and thermal Free Energies -457.906925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 1.4068 -1.2677 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4480 -57.6765 -61.1951 8.1695 -2.3881 -1.4452

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