GENERAL INFO

Title: 000288595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184026
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: -762.752498883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0690 -7.3714 1.3745 7.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0996 -100.5126 -107.2576 8.9934 -6.7062 -2.3716

JOB |

Energies

Energy Value Units
SCF Done: -762.752520454 Eh
Zero-point correction 0.246058 Eh
Thermal correction to Energy 0.261897 Eh
Thermal correction to Enthalpy 0.262842 Eh
Thermal correction to Gibbs Free Energy 0.201134 Eh
Sum of electronic and zero-point Energies -762.506462 Eh
Sum of electronic and thermal Energies -762.490623 Eh
Sum of electronic and thermal Enthalpies -762.489679 Eh
Sum of electronic and thermal Free Energies -762.551387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0294 -7.1892 -2.1510 7.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8771 -102.3740 -106.3699 -7.0721 -7.7691 3.0729

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