GENERAL INFO

Title: 000007803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5829
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: -385.800459017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 1.6898 0.0074 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4237 -54.2170 -48.1024 -4.6312 -0.0253 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -385.800459668 Eh
Zero-point correction 0.171057 Eh
Thermal correction to Energy 0.180565 Eh
Thermal correction to Enthalpy 0.181509 Eh
Thermal correction to Gibbs Free Energy 0.135854 Eh
Sum of electronic and zero-point Energies -385.629402 Eh
Sum of electronic and thermal Energies -385.619895 Eh
Sum of electronic and thermal Enthalpies -385.618951 Eh
Sum of electronic and thermal Free Energies -385.664605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0316 -1.7018 -0.0030 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3945 -54.3458 -48.1024 4.5757 0.0121 0.0142

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