GENERAL INFO

Title: 000247490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149947
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: -685.496373835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9737 -0.0007 -0.6037 7.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5368 -87.5279 -87.1129 -0.0016 -3.5227 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -685.496372030 Eh
Zero-point correction 0.213100 Eh
Thermal correction to Energy 0.226654 Eh
Thermal correction to Enthalpy 0.227599 Eh
Thermal correction to Gibbs Free Energy 0.173298 Eh
Sum of electronic and zero-point Energies -685.283272 Eh
Sum of electronic and thermal Energies -685.269718 Eh
Sum of electronic and thermal Enthalpies -685.268773 Eh
Sum of electronic and thermal Free Energies -685.323074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9691 0.0000 0.6617 7.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0292 -87.5279 -87.1727 0.0001 -3.7173 -0.0003

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