GENERAL INFO

Title: 000138412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72143
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: -387.931063470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0082 -0.1345 2.8591 3.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5425 -56.6733 -58.3891 -1.6037 7.9076 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -387.931071704 Eh
Zero-point correction 0.198590 Eh
Thermal correction to Energy 0.210234 Eh
Thermal correction to Enthalpy 0.211178 Eh
Thermal correction to Gibbs Free Energy 0.160438 Eh
Sum of electronic and zero-point Energies -387.732482 Eh
Sum of electronic and thermal Energies -387.720838 Eh
Sum of electronic and thermal Enthalpies -387.719894 Eh
Sum of electronic and thermal Free Energies -387.770634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9797 0.3431 -2.8619 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6072 -56.7612 -58.5848 2.1541 -7.9741 0.3307

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