GENERAL INFO

Title: 000102730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.618546840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4413 1.7246 0.4791 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3667 -44.4157 -45.5444 3.4240 3.7574 -1.2743

JOB |

Energies

Energy Value Units
SCF Done: -310.618566346 Eh
Zero-point correction 0.166024 Eh
Thermal correction to Energy 0.175001 Eh
Thermal correction to Enthalpy 0.175945 Eh
Thermal correction to Gibbs Free Energy 0.132702 Eh
Sum of electronic and zero-point Energies -310.452542 Eh
Sum of electronic and thermal Energies -310.443566 Eh
Sum of electronic and thermal Enthalpies -310.442622 Eh
Sum of electronic and thermal Free Energies -310.485864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 -1.6906 0.3646 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1948 -44.3542 -45.6293 3.5810 -3.4096 1.3823

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