GENERAL INFO

Title: 000116894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.853992702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 0.6739 2.6607 2.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9400 -91.8081 -100.8200 3.0209 1.8767 0.3002

JOB |

Energies

Energy Value Units
SCF Done: -730.853934685 Eh
Zero-point correction 0.279630 Eh
Thermal correction to Energy 0.297265 Eh
Thermal correction to Enthalpy 0.298209 Eh
Thermal correction to Gibbs Free Energy 0.232594 Eh
Sum of electronic and zero-point Energies -730.574305 Eh
Sum of electronic and thermal Energies -730.556670 Eh
Sum of electronic and thermal Enthalpies -730.555725 Eh
Sum of electronic and thermal Free Energies -730.621340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 -1.5163 2.3124 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2666 -92.6852 -100.5825 1.6264 -0.4510 2.3821

Report data Creative Commons License
This HTML file Creative Commons License