GENERAL INFO

Title: 000085784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.839651952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8639 -1.6582 -0.9261 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9828 -63.4778 -64.5117 7.0823 2.2383 -1.7540

JOB |

Energies

Energy Value Units
SCF Done: -462.839661476 Eh
Zero-point correction 0.194212 Eh
Thermal correction to Energy 0.202555 Eh
Thermal correction to Enthalpy 0.203499 Eh
Thermal correction to Gibbs Free Energy 0.161093 Eh
Sum of electronic and zero-point Energies -462.645450 Eh
Sum of electronic and thermal Energies -462.637106 Eh
Sum of electronic and thermal Enthalpies -462.636162 Eh
Sum of electronic and thermal Free Energies -462.678568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8619 1.6739 0.9039 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8144 -63.5851 -64.5038 -7.1919 -2.1601 -1.6175

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