GENERAL INFO

Title: 000138176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70397
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: -465.472645987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 1.3686 1.9118 2.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3873 -62.9579 -64.5184 2.0505 -1.4199 -1.6586

JOB |

Energies

Energy Value Units
SCF Done: -465.472639734 Eh
Zero-point correction 0.247403 Eh
Thermal correction to Energy 0.261089 Eh
Thermal correction to Enthalpy 0.262034 Eh
Thermal correction to Gibbs Free Energy 0.207258 Eh
Sum of electronic and zero-point Energies -465.225237 Eh
Sum of electronic and thermal Energies -465.211550 Eh
Sum of electronic and thermal Enthalpies -465.210606 Eh
Sum of electronic and thermal Free Energies -465.265381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0270 -1.4433 -1.8272 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3878 -63.1247 -64.4707 -2.0901 1.3604 -1.7293

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