GENERAL INFO

Title: 000298876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.284761505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 0.6908 3.1576 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6300 -63.9862 -65.2421 -4.0534 -2.8769 1.5877

JOB |

Energies

Energy Value Units
SCF Done: -464.284738331 Eh
Zero-point correction 0.224748 Eh
Thermal correction to Energy 0.237406 Eh
Thermal correction to Enthalpy 0.238351 Eh
Thermal correction to Gibbs Free Energy 0.187761 Eh
Sum of electronic and zero-point Energies -464.059990 Eh
Sum of electronic and thermal Energies -464.047332 Eh
Sum of electronic and thermal Enthalpies -464.046388 Eh
Sum of electronic and thermal Free Energies -464.096978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 3.0572 1.0570 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4290 -65.5129 -64.0474 2.4690 4.3992 1.0601

Report data Creative Commons License
This HTML file Creative Commons License