GENERAL INFO

Title: 000041013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 2
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: -497.581932750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1440 2.3718 -0.0247 6.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5143 -56.6333 -64.7093 -5.4277 -0.3249 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -497.581932153 Eh
Zero-point correction 0.145875 Eh
Thermal correction to Energy 0.155083 Eh
Thermal correction to Enthalpy 0.156027 Eh
Thermal correction to Gibbs Free Energy 0.110948 Eh
Sum of electronic and zero-point Energies -497.436058 Eh
Sum of electronic and thermal Energies -497.426849 Eh
Sum of electronic and thermal Enthalpies -497.425905 Eh
Sum of electronic and thermal Free Energies -497.470985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1293 2.4091 0.0502 6.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7130 -56.8420 -64.7072 5.7630 -0.2784 0.0311

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