GENERAL INFO

Title: 000008901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8422
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: -308.209503608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8432 0.9872 0.0004 5.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0030 -37.7228 -44.6286 2.4166 0.0008 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -308.209503690 Eh
Zero-point correction 0.120484 Eh
Thermal correction to Energy 0.128524 Eh
Thermal correction to Enthalpy 0.129468 Eh
Thermal correction to Gibbs Free Energy 0.088102 Eh
Sum of electronic and zero-point Energies -308.089020 Eh
Sum of electronic and thermal Energies -308.080980 Eh
Sum of electronic and thermal Enthalpies -308.080036 Eh
Sum of electronic and thermal Free Energies -308.121402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8322 1.0507 0.0004 5.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8551 -37.7766 -44.6286 2.6728 0.0007 0.0011

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