GENERAL INFO

Title: 000033104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22025
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: -422.410987748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7407 1.3948 -0.0001 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7974 -51.4943 -62.6637 -3.0293 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -422.410972137 Eh
Zero-point correction 0.141731 Eh
Thermal correction to Energy 0.148918 Eh
Thermal correction to Enthalpy 0.149862 Eh
Thermal correction to Gibbs Free Energy 0.110064 Eh
Sum of electronic and zero-point Energies -422.269241 Eh
Sum of electronic and thermal Energies -422.262054 Eh
Sum of electronic and thermal Enthalpies -422.261110 Eh
Sum of electronic and thermal Free Energies -422.300908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 -1.3106 0.0001 1.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4711 -50.9700 -62.6637 3.0045 -0.0002 -0.0005

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