GENERAL INFO

Title: 000027523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18455
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: -310.627632208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9196 -1.3932 0.9174 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0594 -44.1575 -43.2481 -3.9888 2.3804 0.1062

JOB |

Energies

Energy Value Units
SCF Done: -310.627636436 Eh
Zero-point correction 0.166007 Eh
Thermal correction to Energy 0.175113 Eh
Thermal correction to Enthalpy 0.176057 Eh
Thermal correction to Gibbs Free Energy 0.131870 Eh
Sum of electronic and zero-point Energies -310.461629 Eh
Sum of electronic and thermal Energies -310.452523 Eh
Sum of electronic and thermal Enthalpies -310.451579 Eh
Sum of electronic and thermal Free Energies -310.495767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8514 1.4141 1.0849 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1442 -44.4399 -43.4549 -4.3376 -3.1090 -0.4062

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