GENERAL INFO

Title: 000136893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69221
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: -385.775030406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9435 1.8636 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8668 -47.7029 -49.2963 -0.0004 -0.0001 1.5659

JOB |

Energies

Energy Value Units
SCF Done: -385.775031883 Eh
Zero-point correction 0.173557 Eh
Thermal correction to Energy 0.181955 Eh
Thermal correction to Enthalpy 0.182899 Eh
Thermal correction to Gibbs Free Energy 0.141235 Eh
Sum of electronic and zero-point Energies -385.601475 Eh
Sum of electronic and thermal Energies -385.593077 Eh
Sum of electronic and thermal Enthalpies -385.592132 Eh
Sum of electronic and thermal Free Energies -385.633797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.9061 1.9019 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8667 -47.7582 -49.3511 0.0000 0.0001 1.5877

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