GENERAL INFO

Title: 000012178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -311.833305936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 -0.6168 0.8046 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8437 -46.1043 -45.9733 2.9552 0.5606 1.7235

JOB |

Energies

Energy Value Units
SCF Done: -311.833301639 Eh
Zero-point correction 0.189275 Eh
Thermal correction to Energy 0.198979 Eh
Thermal correction to Enthalpy 0.199923 Eh
Thermal correction to Gibbs Free Energy 0.154631 Eh
Sum of electronic and zero-point Energies -311.644027 Eh
Sum of electronic and thermal Energies -311.634322 Eh
Sum of electronic and thermal Enthalpies -311.633378 Eh
Sum of electronic and thermal Free Energies -311.678670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6498 -0.6367 0.7720 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8185 -46.2102 -45.9006 2.9835 0.6161 1.6970

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