GENERAL INFO

Title: 000136897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69216
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: -387.947747926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0630 -2.3190 1.7521 2.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4001 -58.0179 -55.9998 5.0899 -4.3316 1.9614

JOB |

Energies

Energy Value Units
SCF Done: -387.947762035 Eh
Zero-point correction 0.201874 Eh
Thermal correction to Energy 0.211207 Eh
Thermal correction to Enthalpy 0.212151 Eh
Thermal correction to Gibbs Free Energy 0.166451 Eh
Sum of electronic and zero-point Energies -387.745888 Eh
Sum of electronic and thermal Energies -387.736555 Eh
Sum of electronic and thermal Enthalpies -387.735611 Eh
Sum of electronic and thermal Free Energies -387.781311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 2.3598 1.6977 2.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9728 -58.2671 -56.2993 5.0813 4.1387 -2.2322

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