GENERAL INFO

Title: 000013207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10201
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: -387.954241470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3662 -1.8481 2.1622 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1569 -56.5724 -56.8906 4.3633 -5.6744 1.9126

JOB |

Energies

Energy Value Units
SCF Done: -387.954274054 Eh
Zero-point correction 0.203154 Eh
Thermal correction to Energy 0.212702 Eh
Thermal correction to Enthalpy 0.213646 Eh
Thermal correction to Gibbs Free Energy 0.168114 Eh
Sum of electronic and zero-point Energies -387.751120 Eh
Sum of electronic and thermal Energies -387.741572 Eh
Sum of electronic and thermal Enthalpies -387.740628 Eh
Sum of electronic and thermal Free Energies -387.786160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2800 1.8864 2.1818 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7791 -56.8950 -57.1273 4.4279 5.6863 -2.2105

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