GENERAL INFO

Title: 000112680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87955
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: -310.619645871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -1.1234 -0.4518 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1076 -43.7198 -43.8583 -1.4791 -2.6569 -1.1621

JOB |

Energies

Energy Value Units
SCF Done: -310.619650889 Eh
Zero-point correction 0.164971 Eh
Thermal correction to Energy 0.174288 Eh
Thermal correction to Enthalpy 0.175232 Eh
Thermal correction to Gibbs Free Energy 0.131874 Eh
Sum of electronic and zero-point Energies -310.454679 Eh
Sum of electronic and thermal Energies -310.445363 Eh
Sum of electronic and thermal Enthalpies -310.444419 Eh
Sum of electronic and thermal Free Energies -310.487776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8384 1.1548 -0.3629 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9734 -43.9612 -43.6956 -1.6997 2.5403 1.1787

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