GENERAL INFO

Title: 000102967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83926
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: -385.777932243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5242 0.0962 0.7501 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1534 -53.9283 -48.7455 0.4013 -1.2225 -1.0846

JOB |

Energies

Energy Value Units
SCF Done: -385.777925050 Eh
Zero-point correction 0.171998 Eh
Thermal correction to Energy 0.181187 Eh
Thermal correction to Enthalpy 0.182131 Eh
Thermal correction to Gibbs Free Energy 0.137981 Eh
Sum of electronic and zero-point Energies -385.605927 Eh
Sum of electronic and thermal Energies -385.596738 Eh
Sum of electronic and thermal Enthalpies -385.595794 Eh
Sum of electronic and thermal Free Energies -385.639944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5450 0.0706 0.7091 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2839 -53.8634 -48.5544 0.3639 -1.1524 -1.2414

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