GENERAL INFO

Title: 000138582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.328612613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0695 -1.1269 0.9107 1.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6334 -59.4637 -58.5370 -1.9802 1.8047 0.6911

JOB |

Energies

Energy Value Units
SCF Done: -390.328638678 Eh
Zero-point correction 0.244782 Eh
Thermal correction to Energy 0.257327 Eh
Thermal correction to Enthalpy 0.258271 Eh
Thermal correction to Gibbs Free Energy 0.205429 Eh
Sum of electronic and zero-point Energies -390.083857 Eh
Sum of electronic and thermal Energies -390.071312 Eh
Sum of electronic and thermal Enthalpies -390.070368 Eh
Sum of electronic and thermal Free Energies -390.123210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0844 1.1728 0.8494 1.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5857 -59.7411 -58.3781 -2.0037 -1.7289 -0.6607

Report data Creative Commons License
This HTML file Creative Commons License