GENERAL INFO

Title: 000097815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62412
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: -308.138169231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -0.8358 0.7489 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5442 -41.0755 -41.0518 0.6897 2.4644 1.8365

JOB |

Energies

Energy Value Units
SCF Done: -308.138174512 Eh
Zero-point correction 0.118167 Eh
Thermal correction to Energy 0.126665 Eh
Thermal correction to Enthalpy 0.127609 Eh
Thermal correction to Gibbs Free Energy 0.085980 Eh
Sum of electronic and zero-point Energies -308.020008 Eh
Sum of electronic and thermal Energies -308.011509 Eh
Sum of electronic and thermal Enthalpies -308.010565 Eh
Sum of electronic and thermal Free Energies -308.052195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3541 0.8043 -0.6946 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3945 -41.4166 -40.8213 -0.3694 -2.5563 1.7769

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