GENERAL INFO

Title: 000062384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44350
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: -385.777916800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8439 0.7571 -0.2774 1.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9144 -48.8054 -53.3811 2.4824 0.6367 -2.9831

JOB |

Energies

Energy Value Units
SCF Done: -385.777883988 Eh
Zero-point correction 0.171670 Eh
Thermal correction to Energy 0.180767 Eh
Thermal correction to Enthalpy 0.181712 Eh
Thermal correction to Gibbs Free Energy 0.138174 Eh
Sum of electronic and zero-point Energies -385.606214 Eh
Sum of electronic and thermal Energies -385.597117 Eh
Sum of electronic and thermal Enthalpies -385.596172 Eh
Sum of electronic and thermal Free Energies -385.639710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8435 -0.7919 -0.1550 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8675 -47.8864 -54.2684 2.3442 -0.9051 2.0923

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