GENERAL INFO

Title: 000117489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89509
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: -465.465672470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3009 -1.1956 -1.8745 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4561 -57.0066 -62.3546 -1.9156 -2.7116 4.8227

JOB |

Energies

Energy Value Units
SCF Done: -465.465698808 Eh
Zero-point correction 0.250338 Eh
Thermal correction to Energy 0.263292 Eh
Thermal correction to Enthalpy 0.264236 Eh
Thermal correction to Gibbs Free Energy 0.211969 Eh
Sum of electronic and zero-point Energies -465.215361 Eh
Sum of electronic and thermal Energies -465.202407 Eh
Sum of electronic and thermal Enthalpies -465.201463 Eh
Sum of electronic and thermal Free Energies -465.253730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8976 -1.6582 1.9712 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2349 -59.2573 -62.3363 5.7599 -4.1773 -3.9243

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