GENERAL INFO

Title: 000136119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69887
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: -387.939867939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -0.2834 -1.9226 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4307 -52.9199 -59.4021 0.4833 1.1564 -1.0057

JOB |

Energies

Energy Value Units
SCF Done: -387.939852264 Eh
Zero-point correction 0.207019 Eh
Thermal correction to Energy 0.214859 Eh
Thermal correction to Enthalpy 0.215803 Eh
Thermal correction to Gibbs Free Energy 0.175031 Eh
Sum of electronic and zero-point Energies -387.732833 Eh
Sum of electronic and thermal Energies -387.724993 Eh
Sum of electronic and thermal Enthalpies -387.724049 Eh
Sum of electronic and thermal Free Energies -387.764822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 0.2643 -1.9249 1.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3657 -52.9383 -59.5419 0.5159 -1.0889 1.0028

Report data Creative Commons License
This HTML file Creative Commons License