GENERAL INFO

Title: 000095435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.300711864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8049 2.7252 1.1948 3.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6107 -83.6142 -90.0454 4.3182 2.3887 2.0301

JOB |

Energies

Energy Value Units
SCF Done: -632.300770804 Eh
Zero-point correction 0.225696 Eh
Thermal correction to Energy 0.238674 Eh
Thermal correction to Enthalpy 0.239619 Eh
Thermal correction to Gibbs Free Energy 0.184028 Eh
Sum of electronic and zero-point Energies -632.075075 Eh
Sum of electronic and thermal Energies -632.062096 Eh
Sum of electronic and thermal Enthalpies -632.061152 Eh
Sum of electronic and thermal Free Energies -632.116742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8493 2.8936 0.6371 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7430 -82.9485 -90.6096 4.8720 1.4317 0.5927

Report data Creative Commons License
This HTML file Creative Commons License