GENERAL INFO

Title: 000102351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82076
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: -308.212597550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7002 2.9483 -0.4528 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3913 -42.5762 -44.7606 -6.1305 0.6643 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -308.212611627 Eh
Zero-point correction 0.120429 Eh
Thermal correction to Energy 0.128529 Eh
Thermal correction to Enthalpy 0.129473 Eh
Thermal correction to Gibbs Free Energy 0.087667 Eh
Sum of electronic and zero-point Energies -308.092182 Eh
Sum of electronic and thermal Energies -308.084083 Eh
Sum of electronic and thermal Enthalpies -308.083138 Eh
Sum of electronic and thermal Free Energies -308.124944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6352 -3.0190 0.0033 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9733 -42.9654 -44.7280 -5.9148 0.0011 0.0086

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