GENERAL INFO

Title: 000020675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13699
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: -730.922254471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1057 -1.8355 1.4720 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9176 -93.8482 -96.0907 2.5651 -2.3928 1.5084

JOB |

Energies

Energy Value Units
SCF Done: -730.922236289 Eh
Zero-point correction 0.282371 Eh
Thermal correction to Energy 0.299878 Eh
Thermal correction to Enthalpy 0.300823 Eh
Thermal correction to Gibbs Free Energy 0.234078 Eh
Sum of electronic and zero-point Energies -730.639865 Eh
Sum of electronic and thermal Energies -730.622358 Eh
Sum of electronic and thermal Enthalpies -730.621414 Eh
Sum of electronic and thermal Free Energies -730.688158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2478 -2.2062 -0.2204 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5286 -95.0826 -93.9097 -3.7023 -0.1954 -1.4174

Report data Creative Commons License
This HTML file Creative Commons License