GENERAL INFO

Title: 000141381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73397
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: -609.309037118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 3.2741 0.4962 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5612 -75.9416 -78.9956 -0.4968 -0.5587 -2.5393

JOB |

Energies

Energy Value Units
SCF Done: -609.309030154 Eh
Zero-point correction 0.200539 Eh
Thermal correction to Energy 0.213900 Eh
Thermal correction to Enthalpy 0.214844 Eh
Thermal correction to Gibbs Free Energy 0.159869 Eh
Sum of electronic and zero-point Energies -609.108491 Eh
Sum of electronic and thermal Energies -609.095130 Eh
Sum of electronic and thermal Enthalpies -609.094186 Eh
Sum of electronic and thermal Free Energies -609.149161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4091 3.3587 0.7368 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4566 -76.0049 -79.1356 0.2120 0.4451 -2.3018

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