GENERAL INFO

Title: 000109451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85293
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: -390.329195412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9625 0.0432 -1.1989 2.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3173 -59.5999 -55.7522 0.9231 5.3771 -0.5867

JOB |

Energies

Energy Value Units
SCF Done: -390.329190571 Eh
Zero-point correction 0.245616 Eh
Thermal correction to Energy 0.258002 Eh
Thermal correction to Enthalpy 0.258946 Eh
Thermal correction to Gibbs Free Energy 0.206560 Eh
Sum of electronic and zero-point Energies -390.083574 Eh
Sum of electronic and thermal Energies -390.071189 Eh
Sum of electronic and thermal Enthalpies -390.070245 Eh
Sum of electronic and thermal Free Energies -390.122631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9446 -0.0790 -1.2259 2.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1470 -59.5665 -55.9521 0.7053 -5.6548 0.6542

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