GENERAL INFO

Title: 000086633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -610.286073157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0096 -2.1067 0.0975 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7836 -85.8199 -84.4458 3.2083 0.6549 0.5356

JOB |

Energies

Energy Value Units
SCF Done: -610.286073371 Eh
Zero-point correction 0.207059 Eh
Thermal correction to Energy 0.219704 Eh
Thermal correction to Enthalpy 0.220648 Eh
Thermal correction to Gibbs Free Energy 0.167863 Eh
Sum of electronic and zero-point Energies -610.079014 Eh
Sum of electronic and thermal Energies -610.066370 Eh
Sum of electronic and thermal Enthalpies -610.065425 Eh
Sum of electronic and thermal Free Energies -610.118210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0173 2.0950 0.1095 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4986 -85.7489 -84.4585 2.9452 -0.9826 -0.6594

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