GENERAL INFO

Title: 000119047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.488001959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7032 -0.0002 -0.0001 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0553 -43.7217 -47.7005 0.0010 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -306.488001959 Eh
Zero-point correction 0.088562 Eh
Thermal correction to Energy 0.093940 Eh
Thermal correction to Enthalpy 0.094884 Eh
Thermal correction to Gibbs Free Energy 0.059593 Eh
Sum of electronic and zero-point Energies -306.399440 Eh
Sum of electronic and thermal Energies -306.394062 Eh
Sum of electronic and thermal Enthalpies -306.393118 Eh
Sum of electronic and thermal Free Energies -306.428409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6256 0.0000 0.0001 4.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9045 -43.7217 -47.7005 0.0000 0.0002 -0.0001

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