GENERAL INFO

Title: 000062323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44413
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: -193.761136744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 0.3757 0.0016 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4309 -29.2199 -32.9833 -0.2509 -0.0044 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -193.761135131 Eh
Zero-point correction 0.087627 Eh
Thermal correction to Energy 0.093525 Eh
Thermal correction to Enthalpy 0.094469 Eh
Thermal correction to Gibbs Free Energy 0.059083 Eh
Sum of electronic and zero-point Energies -193.673508 Eh
Sum of electronic and thermal Energies -193.667610 Eh
Sum of electronic and thermal Enthalpies -193.666666 Eh
Sum of electronic and thermal Free Energies -193.702052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -0.3838 0.0016 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5428 -29.2499 -32.9833 -0.2345 0.0045 -0.0002

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