GENERAL INFO

Title: 000114417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90129
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: -609.329003815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0662 -5.2796 -4.0203 6.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9572 -84.8323 -75.9395 -2.3865 -4.8272 -4.1203

JOB |

Energies

Energy Value Units
SCF Done: -609.328791247 Eh
Zero-point correction 0.200332 Eh
Thermal correction to Energy 0.213436 Eh
Thermal correction to Enthalpy 0.214380 Eh
Thermal correction to Gibbs Free Energy 0.158426 Eh
Sum of electronic and zero-point Energies -609.128460 Eh
Sum of electronic and thermal Energies -609.115356 Eh
Sum of electronic and thermal Enthalpies -609.114412 Eh
Sum of electronic and thermal Free Energies -609.170366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7683 -4.2404 2.7538 6.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5768 -82.6962 -73.5832 3.6264 -3.7692 -0.1937

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