GENERAL INFO

Title: 000107949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84664
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: -609.309316937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9609 -0.8152 2.4587 3.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4751 -72.3801 -79.8704 11.8476 12.4391 2.5866

JOB |

Energies

Energy Value Units
SCF Done: -609.309307691 Eh
Zero-point correction 0.199545 Eh
Thermal correction to Energy 0.213047 Eh
Thermal correction to Enthalpy 0.213991 Eh
Thermal correction to Gibbs Free Energy 0.157285 Eh
Sum of electronic and zero-point Energies -609.109762 Eh
Sum of electronic and thermal Energies -609.096261 Eh
Sum of electronic and thermal Enthalpies -609.095317 Eh
Sum of electronic and thermal Free Energies -609.152023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9790 0.9972 -2.3686 3.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4268 -72.6644 -79.7228 -10.6992 -13.1888 3.0192

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