GENERAL INFO

Title: 000143345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75675
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: -390.333725611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -1.5258 0.7069 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2184 -58.0889 -59.4409 -4.6196 0.2239 1.8437

JOB |

Energies

Energy Value Units
SCF Done: -390.333715038 Eh
Zero-point correction 0.244771 Eh
Thermal correction to Energy 0.257101 Eh
Thermal correction to Enthalpy 0.258045 Eh
Thermal correction to Gibbs Free Energy 0.206267 Eh
Sum of electronic and zero-point Energies -390.088944 Eh
Sum of electronic and thermal Energies -390.076614 Eh
Sum of electronic and thermal Enthalpies -390.075670 Eh
Sum of electronic and thermal Free Energies -390.127448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 -1.5663 -0.6167 1.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2596 -58.3051 -59.2398 4.6221 -0.0387 -1.9563

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