GENERAL INFO

Title: 000179832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.763329890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1162 -0.2992 -0.3520 1.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7350 -54.6603 -48.1094 2.8169 1.7519 1.6813

JOB |

Energies

Energy Value Units
SCF Done: -385.763345760 Eh
Zero-point correction 0.173256 Eh
Thermal correction to Energy 0.182202 Eh
Thermal correction to Enthalpy 0.183147 Eh
Thermal correction to Gibbs Free Energy 0.138495 Eh
Sum of electronic and zero-point Energies -385.590090 Eh
Sum of electronic and thermal Energies -385.581143 Eh
Sum of electronic and thermal Enthalpies -385.580199 Eh
Sum of electronic and thermal Free Energies -385.624851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 0.3005 0.3216 1.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4916 -54.5377 -48.3984 -2.7003 -1.5221 2.0075

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