GENERAL INFO

Title: 000011983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -422.423392874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9196 0.0000 -0.0019 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9535 -50.0348 -59.6383 0.0001 0.0071 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -422.423392872 Eh
Zero-point correction 0.141733 Eh
Thermal correction to Energy 0.149469 Eh
Thermal correction to Enthalpy 0.150413 Eh
Thermal correction to Gibbs Free Energy 0.109030 Eh
Sum of electronic and zero-point Energies -422.281660 Eh
Sum of electronic and thermal Energies -422.273924 Eh
Sum of electronic and thermal Enthalpies -422.272979 Eh
Sum of electronic and thermal Free Energies -422.314363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9196 0.0001 0.0019 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7099 -50.0348 -59.6383 0.0002 0.0072 -0.0003

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