GENERAL INFO

Title: 000230235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140975
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: -725.859472899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 -1.7237 -2.1819 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1444 -83.4623 -101.4507 8.1931 -5.7059 5.8284

JOB |

Energies

Energy Value Units
SCF Done: -725.859467196 Eh
Zero-point correction 0.259898 Eh
Thermal correction to Energy 0.276802 Eh
Thermal correction to Enthalpy 0.277746 Eh
Thermal correction to Gibbs Free Energy 0.212272 Eh
Sum of electronic and zero-point Energies -725.599569 Eh
Sum of electronic and thermal Energies -725.582665 Eh
Sum of electronic and thermal Enthalpies -725.581721 Eh
Sum of electronic and thermal Free Energies -725.647196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1168 1.8534 -2.0629 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4397 -83.0105 -102.2973 8.2131 5.5671 -4.6810

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