GENERAL INFO

Title: 000138166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.953526746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6007 0.0000 -0.8815 3.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7862 -53.7691 -55.2285 -0.0002 2.4002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -387.953528056 Eh
Zero-point correction 0.202296 Eh
Thermal correction to Energy 0.211850 Eh
Thermal correction to Enthalpy 0.212794 Eh
Thermal correction to Gibbs Free Energy 0.168358 Eh
Sum of electronic and zero-point Energies -387.751232 Eh
Sum of electronic and thermal Energies -387.741678 Eh
Sum of electronic and thermal Enthalpies -387.740734 Eh
Sum of electronic and thermal Free Energies -387.785170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5991 0.0000 0.8881 3.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3471 -53.7691 -55.2484 0.0000 2.5195 0.0000

Report data Creative Commons License
This HTML file Creative Commons License