GENERAL INFO

Title: 000077352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.346250892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 3.1921 -2.0194 3.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6905 -70.6622 -79.8511 -1.6491 -9.6365 -4.8443

JOB |

Energies

Energy Value Units
SCF Done: -609.346198863 Eh
Zero-point correction 0.201529 Eh
Thermal correction to Energy 0.214442 Eh
Thermal correction to Enthalpy 0.215387 Eh
Thermal correction to Gibbs Free Energy 0.160472 Eh
Sum of electronic and zero-point Energies -609.144669 Eh
Sum of electronic and thermal Energies -609.131756 Eh
Sum of electronic and thermal Enthalpies -609.130812 Eh
Sum of electronic and thermal Free Energies -609.185727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8804 -3.5084 -1.3922 3.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4885 -69.3754 -81.0508 -0.5841 9.4578 2.9277

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