GENERAL INFO

Title: 000268034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.334509571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6373 -2.5353 0.1081 4.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5379 -85.9088 -92.3866 1.1657 4.8719 0.0927

JOB |

Energies

Energy Value Units
SCF Done: -632.334480782 Eh
Zero-point correction 0.227290 Eh
Thermal correction to Energy 0.240066 Eh
Thermal correction to Enthalpy 0.241010 Eh
Thermal correction to Gibbs Free Energy 0.185798 Eh
Sum of electronic and zero-point Energies -632.107190 Eh
Sum of electronic and thermal Energies -632.094415 Eh
Sum of electronic and thermal Enthalpies -632.093470 Eh
Sum of electronic and thermal Free Energies -632.148683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6493 -2.5198 0.0565 4.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6120 -85.9525 -92.4364 -0.6221 4.4826 -0.4821

Report data Creative Commons License
This HTML file Creative Commons License