GENERAL INFO

Title: 000286646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.956582664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7482 1.1143 -0.0002 3.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7021 -101.4758 -92.1059 9.0532 -0.0036 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -725.956600426 Eh
Zero-point correction 0.269867 Eh
Thermal correction to Energy 0.281909 Eh
Thermal correction to Enthalpy 0.282853 Eh
Thermal correction to Gibbs Free Energy 0.232528 Eh
Sum of electronic and zero-point Energies -725.686733 Eh
Sum of electronic and thermal Energies -725.674691 Eh
Sum of electronic and thermal Enthalpies -725.673747 Eh
Sum of electronic and thermal Free Energies -725.724073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7423 -1.1342 0.0001 3.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1132 -101.4004 -92.1057 -8.9534 -0.0003 0.0006

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