GENERAL INFO

Title: 000021308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.932399251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 1.0743 1.3531 1.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1459 -56.3712 -56.5302 -2.8530 -4.5927 -0.3797

JOB |

Energies

Energy Value Units
SCF Done: -387.932416089 Eh
Zero-point correction 0.205286 Eh
Thermal correction to Energy 0.213686 Eh
Thermal correction to Enthalpy 0.214630 Eh
Thermal correction to Gibbs Free Energy 0.172318 Eh
Sum of electronic and zero-point Energies -387.727130 Eh
Sum of electronic and thermal Energies -387.718730 Eh
Sum of electronic and thermal Enthalpies -387.717786 Eh
Sum of electronic and thermal Free Energies -387.760098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2563 -1.1106 1.3202 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0727 -56.4429 -56.5698 -2.8782 4.3949 0.4404

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