GENERAL INFO

Title: 000020508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.138691234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4706 1.5534 -0.9278 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6912 -57.4261 -57.0463 -7.1672 3.9440 -0.0643

JOB |

Energies

Energy Value Units
SCF Done: -389.138677432 Eh
Zero-point correction 0.226505 Eh
Thermal correction to Energy 0.236440 Eh
Thermal correction to Enthalpy 0.237384 Eh
Thermal correction to Gibbs Free Energy 0.191298 Eh
Sum of electronic and zero-point Energies -388.912173 Eh
Sum of electronic and thermal Energies -388.902237 Eh
Sum of electronic and thermal Enthalpies -388.901293 Eh
Sum of electronic and thermal Free Energies -388.947379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4737 1.5637 0.9088 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6801 -57.3340 -57.1510 7.1510 3.7986 -0.0018

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