GENERAL INFO

Title: 000244034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147247
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: -685.479463689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.7428 -1.2580 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0887 -85.0838 -88.3430 -5.1328 4.2742 -3.0037

JOB |

Energies

Energy Value Units
SCF Done: -685.479487006 Eh
Zero-point correction 0.212211 Eh
Thermal correction to Energy 0.226163 Eh
Thermal correction to Enthalpy 0.227108 Eh
Thermal correction to Gibbs Free Energy 0.168362 Eh
Sum of electronic and zero-point Energies -685.267276 Eh
Sum of electronic and thermal Energies -685.253324 Eh
Sum of electronic and thermal Enthalpies -685.252379 Eh
Sum of electronic and thermal Free Energies -685.311125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -2.1041 0.1446 2.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3812 -84.0782 -89.9492 -6.7164 -0.5126 -0.6241

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