GENERAL INFO

Title: 000022278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.616886578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9146 -1.0854 -0.0009 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2764 -51.8715 -61.7356 3.4823 0.0047 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -423.616885111 Eh
Zero-point correction 0.161990 Eh
Thermal correction to Energy 0.171706 Eh
Thermal correction to Enthalpy 0.172650 Eh
Thermal correction to Gibbs Free Energy 0.127302 Eh
Sum of electronic and zero-point Energies -423.454895 Eh
Sum of electronic and thermal Energies -423.445179 Eh
Sum of electronic and thermal Enthalpies -423.444235 Eh
Sum of electronic and thermal Free Energies -423.489583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9164 1.0773 -0.0009 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9726 -51.9068 -61.7356 3.6352 -0.0047 0.0009

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