GENERAL INFO

Title: 000289049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.495353238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9144 1.9032 -0.0725 3.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4483 -84.5079 -95.8978 -4.5504 -6.4418 -1.7091

JOB |

Energies

Energy Value Units
SCF Done: -685.495369009 Eh
Zero-point correction 0.212046 Eh
Thermal correction to Energy 0.225121 Eh
Thermal correction to Enthalpy 0.226065 Eh
Thermal correction to Gibbs Free Energy 0.171940 Eh
Sum of electronic and zero-point Energies -685.283323 Eh
Sum of electronic and thermal Energies -685.270248 Eh
Sum of electronic and thermal Enthalpies -685.269304 Eh
Sum of electronic and thermal Free Energies -685.323429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8014 0.1758 2.0599 3.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4554 -94.2611 -85.0107 7.9609 2.6053 1.5998

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