GENERAL INFO

Title: 000110916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.681041923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8477 0.0129 0.9675 3.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1127 -52.2269 -53.2003 1.3908 2.5794 -1.5981

JOB |

Energies

Energy Value Units
SCF Done: -386.681042023 Eh
Zero-point correction 0.180941 Eh
Thermal correction to Energy 0.189164 Eh
Thermal correction to Enthalpy 0.190108 Eh
Thermal correction to Gibbs Free Energy 0.148592 Eh
Sum of electronic and zero-point Energies -386.500101 Eh
Sum of electronic and thermal Energies -386.491878 Eh
Sum of electronic and thermal Enthalpies -386.490934 Eh
Sum of electronic and thermal Free Energies -386.532450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8429 0.0830 0.9777 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2994 -52.2604 -53.2744 1.5071 2.6398 -1.6288

Report data Creative Commons License
This HTML file Creative Commons License