GENERAL INFO

Title: 000207254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.584224390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1246 -4.9047 -0.4299 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5452 -74.6742 -79.6861 0.9480 3.0310 2.3142

JOB |

Energies

Energy Value Units
SCF Done: -610.584213618 Eh
Zero-point correction 0.223283 Eh
Thermal correction to Energy 0.237171 Eh
Thermal correction to Enthalpy 0.238115 Eh
Thermal correction to Gibbs Free Energy 0.180623 Eh
Sum of electronic and zero-point Energies -610.360931 Eh
Sum of electronic and thermal Energies -610.347043 Eh
Sum of electronic and thermal Enthalpies -610.346099 Eh
Sum of electronic and thermal Free Energies -610.403590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1079 4.9157 -0.3852 5.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9908 -74.9595 -79.8181 1.7474 -3.1902 -2.2601

Report data Creative Commons License
This HTML file Creative Commons License