GENERAL INFO

Title: 000034182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21408
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: -571.280567513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1539 7.1716 3.1973 8.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2898 -76.2346 -79.8172 -6.6905 -10.2486 -11.2460

JOB |

Energies

Energy Value Units
SCF Done: -571.280583820 Eh
Zero-point correction 0.194234 Eh
Thermal correction to Energy 0.206557 Eh
Thermal correction to Enthalpy 0.207501 Eh
Thermal correction to Gibbs Free Energy 0.155782 Eh
Sum of electronic and zero-point Energies -571.086349 Eh
Sum of electronic and thermal Energies -571.074027 Eh
Sum of electronic and thermal Enthalpies -571.073083 Eh
Sum of electronic and thermal Free Energies -571.124802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0305 6.4286 -1.1010 8.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9631 -79.9697 -69.6106 -15.5703 -4.0016 -2.6520

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