GENERAL INFO

Title: 000129925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66905
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: -610.284864431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7291 0.5769 1.7431 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7712 -75.6917 -77.9241 3.9668 -12.4331 -4.2001

JOB |

Energies

Energy Value Units
SCF Done: -610.284815642 Eh
Zero-point correction 0.207568 Eh
Thermal correction to Energy 0.220212 Eh
Thermal correction to Enthalpy 0.221157 Eh
Thermal correction to Gibbs Free Energy 0.166756 Eh
Sum of electronic and zero-point Energies -610.077248 Eh
Sum of electronic and thermal Energies -610.064603 Eh
Sum of electronic and thermal Enthalpies -610.063659 Eh
Sum of electronic and thermal Free Energies -610.118060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6655 0.0038 -1.9275 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6887 -71.2217 -81.8695 -6.7090 10.0544 -2.1712

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