GENERAL INFO

Title: 000117509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89490
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: -465.463482045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2311 0.5338 -0.0114 0.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9624 -69.3620 -62.7248 -7.6257 -0.4173 -3.5290

JOB |

Energies

Energy Value Units
SCF Done: -465.463486672 Eh
Zero-point correction 0.249513 Eh
Thermal correction to Energy 0.263145 Eh
Thermal correction to Enthalpy 0.264089 Eh
Thermal correction to Gibbs Free Energy 0.207662 Eh
Sum of electronic and zero-point Energies -465.213973 Eh
Sum of electronic and thermal Energies -465.200342 Eh
Sum of electronic and thermal Enthalpies -465.199398 Eh
Sum of electronic and thermal Free Energies -465.255824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 -0.5316 -0.0082 0.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1227 -69.1636 -62.7686 -7.7160 0.4965 3.5499

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