GENERAL INFO

Title: 000077458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48017
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: -465.400784939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0045 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5961 -64.6713 -63.0375 -2.5004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -465.400784597 Eh
Zero-point correction 0.248521 Eh
Thermal correction to Energy 0.262516 Eh
Thermal correction to Enthalpy 0.263460 Eh
Thermal correction to Gibbs Free Energy 0.206169 Eh
Sum of electronic and zero-point Energies -465.152263 Eh
Sum of electronic and thermal Energies -465.138269 Eh
Sum of electronic and thermal Enthalpies -465.137324 Eh
Sum of electronic and thermal Free Energies -465.194615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0045 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6057 -64.6617 -63.0374 -2.5215 0.0000 0.0000

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