GENERAL INFO

Title: 000137635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.174948293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3193 -2.8520 -0.1271 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0807 -44.4646 -41.5255 4.8728 0.5699 -0.1988

JOB |

Energies

Energy Value Units
SCF Done: -308.174950116 Eh
Zero-point correction 0.119337 Eh
Thermal correction to Energy 0.127879 Eh
Thermal correction to Enthalpy 0.128823 Eh
Thermal correction to Gibbs Free Energy 0.085705 Eh
Sum of electronic and zero-point Energies -308.055613 Eh
Sum of electronic and thermal Energies -308.047071 Eh
Sum of electronic and thermal Enthalpies -308.046127 Eh
Sum of electronic and thermal Free Energies -308.089245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 -2.8433 0.1325 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9460 -44.8501 -41.5261 -4.4077 0.5621 0.1985

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