GENERAL INFO

Title: 000000307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5161
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: -422.394514941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1921 -1.2580 -0.0679 5.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0393 -49.7674 -62.8343 -5.6377 -0.1897 -0.5091

JOB |

Energies

Energy Value Units
SCF Done: -422.394514717 Eh
Zero-point correction 0.140500 Eh
Thermal correction to Energy 0.149178 Eh
Thermal correction to Enthalpy 0.150122 Eh
Thermal correction to Gibbs Free Energy 0.106220 Eh
Sum of electronic and zero-point Energies -422.254015 Eh
Sum of electronic and thermal Energies -422.245337 Eh
Sum of electronic and thermal Enthalpies -422.244393 Eh
Sum of electronic and thermal Free Energies -422.288295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1814 -1.3033 0.0013 5.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2665 -49.8513 -62.8437 -5.7716 0.0079 -0.0022

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