GENERAL INFO

Title: 000137090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71274
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: -193.762150598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 -0.0961 0.0008 1.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8081 -29.0194 -32.9866 0.8527 -0.0018 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -193.762149864 Eh
Zero-point correction 0.087383 Eh
Thermal correction to Energy 0.093425 Eh
Thermal correction to Enthalpy 0.094369 Eh
Thermal correction to Gibbs Free Energy 0.058864 Eh
Sum of electronic and zero-point Energies -193.674767 Eh
Sum of electronic and thermal Energies -193.668725 Eh
Sum of electronic and thermal Enthalpies -193.667781 Eh
Sum of electronic and thermal Free Energies -193.703286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2689 -0.1064 0.0009 1.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2251 -29.0361 -32.9866 0.8472 -0.0029 -0.0001

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