GENERAL INFO

Title: 000222661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O
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: -390.330590977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8564 0.3349 1.0912 2.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1496 -59.9954 -56.1352 2.8611 4.2598 -2.0298

JOB |

Energies

Energy Value Units
SCF Done: -390.330585406 Eh
Zero-point correction 0.245320 Eh
Thermal correction to Energy 0.257760 Eh
Thermal correction to Enthalpy 0.258704 Eh
Thermal correction to Gibbs Free Energy 0.206191 Eh
Sum of electronic and zero-point Energies -390.085265 Eh
Sum of electronic and thermal Energies -390.072826 Eh
Sum of electronic and thermal Enthalpies -390.071882 Eh
Sum of electronic and thermal Free Energies -390.124394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8567 0.3154 -1.0964 2.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1720 -59.9236 -56.2021 -2.7765 4.3158 2.0789

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