GENERAL INFO

Title: 000138425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72131
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: -193.732458026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 0.0000 -0.0231 0.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0908 -29.5481 -30.0921 0.0001 2.1381 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -193.732454760 Eh
Zero-point correction 0.089954 Eh
Thermal correction to Energy 0.094167 Eh
Thermal correction to Enthalpy 0.095111 Eh
Thermal correction to Gibbs Free Energy 0.063413 Eh
Sum of electronic and zero-point Energies -193.642501 Eh
Sum of electronic and thermal Energies -193.638288 Eh
Sum of electronic and thermal Enthalpies -193.637344 Eh
Sum of electronic and thermal Free Energies -193.669041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 0.0000 0.0741 0.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7460 -29.5481 -30.4594 0.0000 -1.9742 0.0000

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