GENERAL INFO

Title: 000020930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14690
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: -310.616642948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1237 -0.7664 -0.5638 2.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4925 -45.8620 -42.9740 -3.9075 -0.0769 -1.0077

JOB |

Energies

Energy Value Units
SCF Done: -310.616641358 Eh
Zero-point correction 0.165980 Eh
Thermal correction to Energy 0.175222 Eh
Thermal correction to Enthalpy 0.176167 Eh
Thermal correction to Gibbs Free Energy 0.132207 Eh
Sum of electronic and zero-point Energies -310.450661 Eh
Sum of electronic and thermal Energies -310.441419 Eh
Sum of electronic and thermal Enthalpies -310.440475 Eh
Sum of electronic and thermal Free Energies -310.484434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0851 -0.8283 0.6180 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1901 -46.1361 -42.9983 3.8784 -0.1040 1.1410

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