GENERAL INFO

Title: 000012512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12717
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: -311.829199097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 1.4773 0.0062 1.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8634 -46.7402 -45.6263 1.1463 0.0074 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -311.829188194 Eh
Zero-point correction 0.188181 Eh
Thermal correction to Energy 0.197983 Eh
Thermal correction to Enthalpy 0.198927 Eh
Thermal correction to Gibbs Free Energy 0.154067 Eh
Sum of electronic and zero-point Energies -311.641007 Eh
Sum of electronic and thermal Energies -311.631206 Eh
Sum of electronic and thermal Enthalpies -311.630262 Eh
Sum of electronic and thermal Free Energies -311.675122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 -1.4611 0.0016 1.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9615 -46.7622 -45.6263 1.3112 -0.0017 0.0027

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