GENERAL INFO

Title: 000033103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22029
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: -422.410696045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7305 1.0497 -0.0417 1.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8084 -52.8994 -62.6629 -3.7117 0.2087 -0.4181

JOB |

Energies

Energy Value Units
SCF Done: -422.410705525 Eh
Zero-point correction 0.141870 Eh
Thermal correction to Energy 0.149869 Eh
Thermal correction to Enthalpy 0.150813 Eh
Thermal correction to Gibbs Free Energy 0.108808 Eh
Sum of electronic and zero-point Energies -422.268836 Eh
Sum of electronic and thermal Energies -422.260836 Eh
Sum of electronic and thermal Enthalpies -422.259892 Eh
Sum of electronic and thermal Free Energies -422.301897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -1.0340 0.0013 1.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0553 -52.7234 -62.6812 3.8403 0.0021 -0.0011

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