GENERAL INFO

Title: 000009223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -383.154910536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 1.0549 0.0000 1.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9033 -47.0643 -56.5969 -2.9071 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -383.154910587 Eh
Zero-point correction 0.114875 Eh
Thermal correction to Energy 0.121006 Eh
Thermal correction to Enthalpy 0.121950 Eh
Thermal correction to Gibbs Free Energy 0.084599 Eh
Sum of electronic and zero-point Energies -383.040036 Eh
Sum of electronic and thermal Energies -383.033905 Eh
Sum of electronic and thermal Enthalpies -383.032961 Eh
Sum of electronic and thermal Free Energies -383.070311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 1.0548 0.0000 1.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9044 -47.0330 -56.5969 -2.8962 0.0004 0.0000

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