GENERAL INFO

Title: 000136102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69904
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: -387.943454145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9234 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5504 -52.5722 -60.0874 0.0003 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -387.943454145 Eh
Zero-point correction 0.207627 Eh
Thermal correction to Energy 0.215240 Eh
Thermal correction to Enthalpy 0.216184 Eh
Thermal correction to Gibbs Free Energy 0.176088 Eh
Sum of electronic and zero-point Energies -387.735827 Eh
Sum of electronic and thermal Energies -387.728215 Eh
Sum of electronic and thermal Enthalpies -387.727270 Eh
Sum of electronic and thermal Free Energies -387.767366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9234 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5504 -52.5722 -60.2094 0.0000 0.0001 -0.0002

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