GENERAL INFO

Title: 000274430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.838321241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 -1.7830 -1.5346 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7102 -59.7101 -54.5558 -0.7267 4.6772 2.2957

JOB |

Energies

Energy Value Units
SCF Done: -423.838297016 Eh
Zero-point correction 0.178468 Eh
Thermal correction to Energy 0.188043 Eh
Thermal correction to Enthalpy 0.188987 Eh
Thermal correction to Gibbs Free Energy 0.144128 Eh
Sum of electronic and zero-point Energies -423.659829 Eh
Sum of electronic and thermal Energies -423.650254 Eh
Sum of electronic and thermal Enthalpies -423.649310 Eh
Sum of electronic and thermal Free Energies -423.694169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4219 -1.9703 0.5042 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4164 -56.0347 -58.1187 -1.8354 3.5200 -4.0414

Report data Creative Commons License
This HTML file Creative Commons License