GENERAL INFO

Title: 000142262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76522
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: -310.609347647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 1.4845 -1.2268 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6285 -47.5306 -41.1844 -2.8133 2.8224 2.4123

JOB |

Energies

Energy Value Units
SCF Done: -310.609347782 Eh
Zero-point correction 0.168145 Eh
Thermal correction to Energy 0.176231 Eh
Thermal correction to Enthalpy 0.177175 Eh
Thermal correction to Gibbs Free Energy 0.135981 Eh
Sum of electronic and zero-point Energies -310.441203 Eh
Sum of electronic and thermal Energies -310.433117 Eh
Sum of electronic and thermal Enthalpies -310.432172 Eh
Sum of electronic and thermal Free Energies -310.473367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6043 1.4405 1.2844 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5008 -47.3545 -41.4888 2.6070 2.9265 -2.6895

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