GENERAL INFO

Title: 000294433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2
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: -497.547129607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 0.4773 -0.5942 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2931 -67.8539 -68.8144 0.5830 -4.4018 -5.5271

JOB |

Energies

Energy Value Units
SCF Done: -497.547128702 Eh
Zero-point correction 0.144526 Eh
Thermal correction to Energy 0.154311 Eh
Thermal correction to Enthalpy 0.155255 Eh
Thermal correction to Gibbs Free Energy 0.108061 Eh
Sum of electronic and zero-point Energies -497.402603 Eh
Sum of electronic and thermal Energies -497.392818 Eh
Sum of electronic and thermal Enthalpies -497.391874 Eh
Sum of electronic and thermal Free Energies -497.439068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9209 -0.4789 1.0277 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6797 -71.9622 -64.7230 4.7412 3.4525 -2.2213

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