GENERAL INFO

Title: 000294846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185929
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: -572.253837172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1096 1.9891 -0.9814 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0209 -75.0860 -76.3712 -0.3473 -2.2707 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -572.253875182 Eh
Zero-point correction 0.202441 Eh
Thermal correction to Energy 0.214598 Eh
Thermal correction to Enthalpy 0.215542 Eh
Thermal correction to Gibbs Free Energy 0.164297 Eh
Sum of electronic and zero-point Energies -572.051434 Eh
Sum of electronic and thermal Energies -572.039277 Eh
Sum of electronic and thermal Enthalpies -572.038333 Eh
Sum of electronic and thermal Free Energies -572.089578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0407 2.1521 0.6603 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0961 -75.2046 -76.2105 0.1344 -2.3486 -0.3069

Report data Creative Commons License
This HTML file Creative Commons License