GENERAL INFO

Title: 000014859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9091
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: -465.462612761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9935 -2.7991 -1.0193 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8095 -69.9188 -60.9301 5.6645 1.3937 -0.5645

JOB |

Energies

Energy Value Units
SCF Done: -465.462603321 Eh
Zero-point correction 0.250408 Eh
Thermal correction to Energy 0.263727 Eh
Thermal correction to Enthalpy 0.264671 Eh
Thermal correction to Gibbs Free Energy 0.210011 Eh
Sum of electronic and zero-point Energies -465.212195 Eh
Sum of electronic and thermal Energies -465.198877 Eh
Sum of electronic and thermal Enthalpies -465.197933 Eh
Sum of electronic and thermal Free Energies -465.252593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 2.8744 1.1773 4.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2521 -70.4749 -61.0434 -5.6874 -1.6628 -1.2255

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