GENERAL INFO

Title: 000237037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144810
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: -685.440756681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 0.7013 1.5955 4.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5717 -97.3388 -89.3703 8.9696 3.6442 -12.5928

JOB |

Energies

Energy Value Units
SCF Done: -685.440717105 Eh
Zero-point correction 0.212284 Eh
Thermal correction to Energy 0.226222 Eh
Thermal correction to Enthalpy 0.227166 Eh
Thermal correction to Gibbs Free Energy 0.169669 Eh
Sum of electronic and zero-point Energies -685.228434 Eh
Sum of electronic and thermal Energies -685.214496 Eh
Sum of electronic and thermal Enthalpies -685.213551 Eh
Sum of electronic and thermal Free Energies -685.271048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0358 1.3699 1.0911 4.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9408 -106.6243 -83.0192 5.7870 -4.8102 6.7770

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