GENERAL INFO

Title: 000020111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15069
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: -465.456719503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 -0.3875 0.0088 0.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6389 -64.1564 -63.3129 12.3047 0.0176 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -465.456720432 Eh
Zero-point correction 0.249671 Eh
Thermal correction to Energy 0.263397 Eh
Thermal correction to Enthalpy 0.264342 Eh
Thermal correction to Gibbs Free Energy 0.207787 Eh
Sum of electronic and zero-point Energies -465.207050 Eh
Sum of electronic and thermal Energies -465.193323 Eh
Sum of electronic and thermal Enthalpies -465.192379 Eh
Sum of electronic and thermal Free Energies -465.248934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 -0.3882 0.0108 0.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5389 -64.2562 -63.3129 12.2809 -0.0561 0.0013

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