GENERAL INFO

Title: 000217091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.764024927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0495 -1.3820 -0.0015 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6750 -57.0297 -89.0230 15.5006 -0.0002 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -648.764033173 Eh
Zero-point correction 0.227415 Eh
Thermal correction to Energy 0.239956 Eh
Thermal correction to Enthalpy 0.240900 Eh
Thermal correction to Gibbs Free Energy 0.188498 Eh
Sum of electronic and zero-point Energies -648.536618 Eh
Sum of electronic and thermal Energies -648.524077 Eh
Sum of electronic and thermal Enthalpies -648.523133 Eh
Sum of electronic and thermal Free Energies -648.575535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5159 -1.6173 0.0001 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1684 -57.9450 -89.0236 -14.7421 0.0006 -0.0001

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