GENERAL INFO

Title: 000165095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.157434517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -0.5283 0.7949 0.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7277 -32.1131 -40.1610 -0.6179 1.0428 2.0840

JOB |

Energies

Energy Value Units
SCF Done: -312.157429730 Eh
Zero-point correction 0.201800 Eh
Thermal correction to Energy 0.211949 Eh
Thermal correction to Enthalpy 0.212894 Eh
Thermal correction to Gibbs Free Energy 0.166383 Eh
Sum of electronic and zero-point Energies -311.955630 Eh
Sum of electronic and thermal Energies -311.945480 Eh
Sum of electronic and thermal Enthalpies -311.944536 Eh
Sum of electronic and thermal Free Energies -311.991047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0518 -0.5750 -0.5541 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7940 -31.9844 -40.2812 0.6493 1.3403 -1.8587

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