GENERAL INFO

Title: 000022922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.800224596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7478 -0.0599 -0.1090 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0667 -61.3001 -51.9331 2.3190 -2.0317 1.5959

JOB |

Energies

Energy Value Units
SCF Done: -423.800229255 Eh
Zero-point correction 0.176902 Eh
Thermal correction to Energy 0.187027 Eh
Thermal correction to Enthalpy 0.187971 Eh
Thermal correction to Gibbs Free Energy 0.140560 Eh
Sum of electronic and zero-point Energies -423.623327 Eh
Sum of electronic and thermal Energies -423.613202 Eh
Sum of electronic and thermal Enthalpies -423.612258 Eh
Sum of electronic and thermal Free Energies -423.659670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 -0.0523 -0.1111 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1214 -61.4137 -51.8208 2.4921 -1.8734 1.1456

Report data Creative Commons License
This HTML file Creative Commons License