GENERAL INFO

Title: 000012297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6472
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: -311.833710155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8530 0.4811 0.7740 2.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8242 -42.5275 -45.4698 0.3873 2.1173 1.4213

JOB |

Energies

Energy Value Units
SCF Done: -311.833710404 Eh
Zero-point correction 0.189352 Eh
Thermal correction to Energy 0.199028 Eh
Thermal correction to Enthalpy 0.199972 Eh
Thermal correction to Gibbs Free Energy 0.154750 Eh
Sum of electronic and zero-point Energies -311.644359 Eh
Sum of electronic and thermal Energies -311.634682 Eh
Sum of electronic and thermal Enthalpies -311.633738 Eh
Sum of electronic and thermal Free Energies -311.678961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 -0.4899 0.7675 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8866 -42.4870 -45.5064 0.3991 -2.1316 -1.3954

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