GENERAL INFO

Title: 000136461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6
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: -193.767431049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 -0.0374 -0.0079 0.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6128 -28.8090 -32.7953 -1.0067 -0.0158 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -193.767430705 Eh
Zero-point correction 0.087758 Eh
Thermal correction to Energy 0.093292 Eh
Thermal correction to Enthalpy 0.094236 Eh
Thermal correction to Gibbs Free Energy 0.059431 Eh
Sum of electronic and zero-point Energies -193.679672 Eh
Sum of electronic and thermal Energies -193.674139 Eh
Sum of electronic and thermal Enthalpies -193.673195 Eh
Sum of electronic and thermal Free Energies -193.708000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 0.0413 0.0080 0.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7052 -28.8034 -32.7953 0.9982 0.0165 -0.0005

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