GENERAL INFO

Title: 000012346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1
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: -390.327173834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2845 0.0001 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6235 -58.6038 -59.0015 0.0000 0.9726 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.327173212 Eh
Zero-point correction 0.244393 Eh
Thermal correction to Energy 0.256885 Eh
Thermal correction to Enthalpy 0.257829 Eh
Thermal correction to Gibbs Free Energy 0.205473 Eh
Sum of electronic and zero-point Energies -390.082780 Eh
Sum of electronic and thermal Energies -390.070288 Eh
Sum of electronic and thermal Enthalpies -390.069344 Eh
Sum of electronic and thermal Free Energies -390.121700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2845 0.0001 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6337 -58.6220 -58.9912 0.0000 -0.9850 0.0000

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