GENERAL INFO

Title: 000292924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.347059403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9145 -5.8574 0.6217 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6580 -75.6837 -85.6522 -12.6604 -0.6350 -0.3154

JOB |

Energies

Energy Value Units
SCF Done: -647.347042549 Eh
Zero-point correction 0.203755 Eh
Thermal correction to Energy 0.216993 Eh
Thermal correction to Enthalpy 0.217937 Eh
Thermal correction to Gibbs Free Energy 0.163033 Eh
Sum of electronic and zero-point Energies -647.143288 Eh
Sum of electronic and thermal Energies -647.130050 Eh
Sum of electronic and thermal Enthalpies -647.129106 Eh
Sum of electronic and thermal Free Energies -647.184010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4204 5.6116 0.0088 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6300 -74.6512 -85.7725 12.5281 0.0363 -0.0051

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