GENERAL INFO

Title: 000139187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71462
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: -193.768386829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 0.0318 -0.0090 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9718 -29.2731 -32.3708 -1.2461 0.1989 -1.0266

JOB |

Energies

Energy Value Units
SCF Done: -193.768380564 Eh
Zero-point correction 0.087553 Eh
Thermal correction to Energy 0.093295 Eh
Thermal correction to Enthalpy 0.094239 Eh
Thermal correction to Gibbs Free Energy 0.059182 Eh
Sum of electronic and zero-point Energies -193.680827 Eh
Sum of electronic and thermal Energies -193.675086 Eh
Sum of electronic and thermal Enthalpies -193.674141 Eh
Sum of electronic and thermal Free Energies -193.709199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -0.0303 -0.0051 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9223 -28.9944 -32.6845 -1.2102 0.0065 0.0034

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