GENERAL INFO

Title: 000008033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5616
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: -465.420254064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0218 -0.0001 0.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8749 -64.0539 -64.4904 0.0003 0.2406 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -465.420239508 Eh
Zero-point correction 0.245171 Eh
Thermal correction to Energy 0.258394 Eh
Thermal correction to Enthalpy 0.259338 Eh
Thermal correction to Gibbs Free Energy 0.207296 Eh
Sum of electronic and zero-point Energies -465.175069 Eh
Sum of electronic and thermal Energies -465.161846 Eh
Sum of electronic and thermal Enthalpies -465.160902 Eh
Sum of electronic and thermal Free Energies -465.212943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0218 0.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8676 -64.4974 -64.0539 0.0020 0.0000 -0.0002

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