GENERAL INFO

Title: 000007211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2
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: -465.473861054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -3.4436 1.3406 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8787 -72.5233 -60.4670 -5.9441 2.9488 3.1851

JOB |

Energies

Energy Value Units
SCF Done: -465.473793776 Eh
Zero-point correction 0.250100 Eh
Thermal correction to Energy 0.263183 Eh
Thermal correction to Enthalpy 0.264128 Eh
Thermal correction to Gibbs Free Energy 0.210666 Eh
Sum of electronic and zero-point Energies -465.223694 Eh
Sum of electronic and thermal Energies -465.210610 Eh
Sum of electronic and thermal Enthalpies -465.209666 Eh
Sum of electronic and thermal Free Energies -465.263128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 3.5483 1.1389 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8111 -73.9100 -60.1920 -5.3596 -2.4225 -2.7345

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