GENERAL INFO

Title: 000139192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71457
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: -308.184249494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 -3.2212 0.0205 4.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9062 -46.4036 -41.2858 2.4070 -0.0284 0.0364

JOB |

Energies

Energy Value Units
SCF Done: -308.184248775 Eh
Zero-point correction 0.119608 Eh
Thermal correction to Energy 0.127739 Eh
Thermal correction to Enthalpy 0.128683 Eh
Thermal correction to Gibbs Free Energy 0.086253 Eh
Sum of electronic and zero-point Energies -308.064640 Eh
Sum of electronic and thermal Energies -308.056510 Eh
Sum of electronic and thermal Enthalpies -308.055566 Eh
Sum of electronic and thermal Free Energies -308.097996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 -3.2270 -0.0005 4.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5543 -46.7361 -41.2855 -2.2769 -0.0157 0.0046

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