GENERAL INFO

Title: 000267159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.763691707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0810 -3.2796 -1.8148 3.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9699 -89.8170 -101.3372 -8.7418 10.1620 -2.6409

JOB |

Energies

Energy Value Units
SCF Done: -762.763720878 Eh
Zero-point correction 0.245384 Eh
Thermal correction to Energy 0.261745 Eh
Thermal correction to Enthalpy 0.262689 Eh
Thermal correction to Gibbs Free Energy 0.200600 Eh
Sum of electronic and zero-point Energies -762.518337 Eh
Sum of electronic and thermal Energies -762.501976 Eh
Sum of electronic and thermal Enthalpies -762.501032 Eh
Sum of electronic and thermal Free Energies -762.563121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 2.5250 2.7759 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9416 -91.8453 -104.0578 10.0066 -4.8638 1.4957

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