GENERAL INFO

Title: 000292248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.841612530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4726 0.0060 -0.0389 8.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5283 -50.0803 -61.7354 0.0127 0.0165 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -440.841612986 Eh
Zero-point correction 0.173841 Eh
Thermal correction to Energy 0.183920 Eh
Thermal correction to Enthalpy 0.184864 Eh
Thermal correction to Gibbs Free Energy 0.138742 Eh
Sum of electronic and zero-point Energies -440.667772 Eh
Sum of electronic and thermal Energies -440.657693 Eh
Sum of electronic and thermal Enthalpies -440.656749 Eh
Sum of electronic and thermal Free Energies -440.702871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4727 0.0002 0.0186 8.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2912 -50.0802 -61.7357 0.0004 -0.0007 0.0002

Report data Creative Commons License
This HTML file Creative Commons License