GENERAL INFO

Title: 000086785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109321
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: -310.637948263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 -1.3271 1.1653 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8103 -45.6921 -44.7160 2.9390 -0.0943 1.8467

JOB |

Energies

Energy Value Units
SCF Done: -310.637953094 Eh
Zero-point correction 0.169411 Eh
Thermal correction to Energy 0.177010 Eh
Thermal correction to Enthalpy 0.177954 Eh
Thermal correction to Gibbs Free Energy 0.137539 Eh
Sum of electronic and zero-point Energies -310.468542 Eh
Sum of electronic and thermal Energies -310.460943 Eh
Sum of electronic and thermal Enthalpies -310.459999 Eh
Sum of electronic and thermal Free Energies -310.500414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 1.4290 0.9951 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3699 -46.5525 -44.2073 2.6053 -0.2772 -1.5609

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