GENERAL INFO

Title: 000141672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73183
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: -310.598982898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4150 1.7290 -0.2270 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1248 -44.7743 -45.4622 -4.0227 1.8780 -1.5259

JOB |

Energies

Energy Value Units
SCF Done: -310.598984223 Eh
Zero-point correction 0.165619 Eh
Thermal correction to Energy 0.175007 Eh
Thermal correction to Enthalpy 0.175951 Eh
Thermal correction to Gibbs Free Energy 0.131230 Eh
Sum of electronic and zero-point Energies -310.433365 Eh
Sum of electronic and thermal Energies -310.423977 Eh
Sum of electronic and thermal Enthalpies -310.423033 Eh
Sum of electronic and thermal Free Energies -310.467755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4646 1.7250 0.1476 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7797 -44.9223 -45.7398 3.9937 1.4003 1.0441

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