GENERAL INFO

Title: 000280151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.329843196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 0.4518 0.0713 0.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1374 -90.8862 -82.8653 -3.0537 -3.0968 0.2706

JOB |

Energies

Energy Value Units
SCF Done: -647.329840768 Eh
Zero-point correction 0.204228 Eh
Thermal correction to Energy 0.217947 Eh
Thermal correction to Enthalpy 0.218891 Eh
Thermal correction to Gibbs Free Energy 0.160791 Eh
Sum of electronic and zero-point Energies -647.125613 Eh
Sum of electronic and thermal Energies -647.111894 Eh
Sum of electronic and thermal Enthalpies -647.110950 Eh
Sum of electronic and thermal Free Energies -647.169050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 -0.4526 0.0726 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0001 -90.9559 -82.9209 -2.7750 2.9772 -0.1988

Report data Creative Commons License
This HTML file Creative Commons License