GENERAL INFO

Title: 000260925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.048080983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 -0.1657 0.2215 0.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1414 -58.8571 -64.3030 0.1402 0.2199 -5.0507

JOB |

Energies

Energy Value Units
SCF Done: -463.048059654 Eh
Zero-point correction 0.206415 Eh
Thermal correction to Energy 0.217060 Eh
Thermal correction to Enthalpy 0.218004 Eh
Thermal correction to Gibbs Free Energy 0.169922 Eh
Sum of electronic and zero-point Energies -462.841645 Eh
Sum of electronic and thermal Energies -462.830999 Eh
Sum of electronic and thermal Enthalpies -462.830055 Eh
Sum of electronic and thermal Free Energies -462.878137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 0.1817 -0.2115 0.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0328 -58.2003 -64.9569 -0.1127 -0.2694 -4.6380

Report data Creative Commons License
This HTML file Creative Commons License