GENERAL INFO

Title: 000102538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81959
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: -310.632264019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 1.7739 0.3713 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7487 -46.0793 -43.5270 1.4325 -0.3013 -1.1871

JOB |

Energies

Energy Value Units
SCF Done: -310.632264157 Eh
Zero-point correction 0.169594 Eh
Thermal correction to Energy 0.177313 Eh
Thermal correction to Enthalpy 0.178257 Eh
Thermal correction to Gibbs Free Energy 0.137185 Eh
Sum of electronic and zero-point Energies -310.462670 Eh
Sum of electronic and thermal Energies -310.454952 Eh
Sum of electronic and thermal Enthalpies -310.454007 Eh
Sum of electronic and thermal Free Energies -310.495079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 1.7646 0.3475 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7134 -46.0749 -43.4787 1.4291 -0.3464 -1.1091

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