GENERAL INFO

Title: 000118323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90314
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: -387.918406936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.9391 1.3491 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2723 -52.3934 -59.5658 1.4227 1.8777 1.3295

JOB |

Energies

Energy Value Units
SCF Done: -387.918404745 Eh
Zero-point correction 0.201500 Eh
Thermal correction to Energy 0.211440 Eh
Thermal correction to Enthalpy 0.212384 Eh
Thermal correction to Gibbs Free Energy 0.166222 Eh
Sum of electronic and zero-point Energies -387.716905 Eh
Sum of electronic and thermal Energies -387.706965 Eh
Sum of electronic and thermal Enthalpies -387.706021 Eh
Sum of electronic and thermal Free Energies -387.752183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 -0.6482 -1.5103 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1645 -52.3067 -59.7180 -1.9231 1.5042 0.2156

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