GENERAL INFO

Title: 000025072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17747
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: -609.356613979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 1.7822 -0.3907 2.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3980 -73.6954 -81.3702 4.6647 -1.2430 -1.3275

JOB |

Energies

Energy Value Units
SCF Done: -609.356604105 Eh
Zero-point correction 0.199633 Eh
Thermal correction to Energy 0.213441 Eh
Thermal correction to Enthalpy 0.214385 Eh
Thermal correction to Gibbs Free Energy 0.158172 Eh
Sum of electronic and zero-point Energies -609.156971 Eh
Sum of electronic and thermal Energies -609.143163 Eh
Sum of electronic and thermal Enthalpies -609.142219 Eh
Sum of electronic and thermal Free Energies -609.198432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9660 -1.7743 0.0470 2.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8776 -72.6294 -81.5861 -6.2772 0.2330 0.1367

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