GENERAL INFO

Title: 000209848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -571.210156704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6511 -0.0015 -2.5843 8.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4105 -69.5295 -71.5951 0.0000 -1.9326 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -571.210160257 Eh
Zero-point correction 0.195721 Eh
Thermal correction to Energy 0.206474 Eh
Thermal correction to Enthalpy 0.207418 Eh
Thermal correction to Gibbs Free Energy 0.157729 Eh
Sum of electronic and zero-point Energies -571.014440 Eh
Sum of electronic and thermal Energies -571.003686 Eh
Sum of electronic and thermal Enthalpies -571.002742 Eh
Sum of electronic and thermal Free Energies -571.052431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6399 0.0008 -2.6171 8.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9453 -69.5295 -71.6566 -0.0011 2.3569 0.0011

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