GENERAL INFO

Title: 000122826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 2
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: -761.531542537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4567 -0.7117 -0.1739 4.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8692 -93.7093 -102.1480 3.2303 2.2553 -4.1417

JOB |

Energies

Energy Value Units
SCF Done: -761.531571122 Eh
Zero-point correction 0.224467 Eh
Thermal correction to Energy 0.239023 Eh
Thermal correction to Enthalpy 0.239967 Eh
Thermal correction to Gibbs Free Energy 0.183327 Eh
Sum of electronic and zero-point Energies -761.307105 Eh
Sum of electronic and thermal Energies -761.292548 Eh
Sum of electronic and thermal Enthalpies -761.291604 Eh
Sum of electronic and thermal Free Energies -761.348244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4625 -0.6943 0.0399 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6453 -93.6028 -102.5330 -2.6166 1.1934 3.9925

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