GENERAL INFO

Title: 000136903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 1
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: -496.123940537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2676 -0.7817 -0.0002 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0552 -69.2601 -66.0014 13.7430 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -496.123929385 Eh
Zero-point correction 0.187945 Eh
Thermal correction to Energy 0.200240 Eh
Thermal correction to Enthalpy 0.201185 Eh
Thermal correction to Gibbs Free Energy 0.149520 Eh
Sum of electronic and zero-point Energies -495.935985 Eh
Sum of electronic and thermal Energies -495.923689 Eh
Sum of electronic and thermal Enthalpies -495.922745 Eh
Sum of electronic and thermal Free Energies -495.974409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1720 1.0177 -0.0002 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2659 -72.0057 -66.0018 12.3217 0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License