GENERAL INFO

Title: 000007966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5675
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: -310.644070210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1119 -1.3786 0.8765 1.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6150 -43.1767 -43.9435 -4.6341 2.4531 -0.3315

JOB |

Energies

Energy Value Units
SCF Done: -310.644073496 Eh
Zero-point correction 0.170826 Eh
Thermal correction to Energy 0.177862 Eh
Thermal correction to Enthalpy 0.178806 Eh
Thermal correction to Gibbs Free Energy 0.140311 Eh
Sum of electronic and zero-point Energies -310.473247 Eh
Sum of electronic and thermal Energies -310.466211 Eh
Sum of electronic and thermal Enthalpies -310.465267 Eh
Sum of electronic and thermal Free Energies -310.503762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0884 1.3963 0.8780 1.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4299 -43.3156 -43.9946 -4.6776 -2.4465 0.2452

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