GENERAL INFO

Title: 000033001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22096
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: -387.911031863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6619 -2.5574 0.2386 3.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5198 -57.5477 -54.5444 10.9644 -0.2998 1.4479

JOB |

Energies

Energy Value Units
SCF Done: -387.911030898 Eh
Zero-point correction 0.198741 Eh
Thermal correction to Energy 0.210186 Eh
Thermal correction to Enthalpy 0.211130 Eh
Thermal correction to Gibbs Free Energy 0.160141 Eh
Sum of electronic and zero-point Energies -387.712290 Eh
Sum of electronic and thermal Energies -387.700845 Eh
Sum of electronic and thermal Enthalpies -387.699901 Eh
Sum of electronic and thermal Free Energies -387.750890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6513 2.5659 -0.2206 3.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7576 -57.6969 -54.5286 -11.2860 0.1902 1.3170

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