GENERAL INFO

Title: 000267656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.239293920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 1.7480 -1.6032 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8182 -74.9380 -77.6804 -2.1436 0.4832 -1.0753

JOB |

Energies

Energy Value Units
SCF Done: -572.239265627 Eh
Zero-point correction 0.203530 Eh
Thermal correction to Energy 0.215140 Eh
Thermal correction to Enthalpy 0.216084 Eh
Thermal correction to Gibbs Free Energy 0.164700 Eh
Sum of electronic and zero-point Energies -572.035735 Eh
Sum of electronic and thermal Energies -572.024126 Eh
Sum of electronic and thermal Enthalpies -572.023182 Eh
Sum of electronic and thermal Free Energies -572.074565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 2.3493 -0.1508 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8857 -75.1452 -76.9150 2.3850 -2.0973 -1.4809

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