GENERAL INFO

Title: 000008909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8417
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: -390.324041956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4763 -0.0001 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5453 -59.2502 -57.9813 0.0000 -0.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.324041972 Eh
Zero-point correction 0.245398 Eh
Thermal correction to Energy 0.257919 Eh
Thermal correction to Enthalpy 0.258863 Eh
Thermal correction to Gibbs Free Energy 0.205769 Eh
Sum of electronic and zero-point Energies -390.078644 Eh
Sum of electronic and thermal Energies -390.066123 Eh
Sum of electronic and thermal Enthalpies -390.065179 Eh
Sum of electronic and thermal Free Energies -390.118273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4763 0.0001 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5453 -59.2716 -57.9813 0.0000 0.0060 0.0000

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