GENERAL INFO

Title: 000007612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4256
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: -193.813668806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.6080 0.0000 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8681 -26.2116 -33.1246 -0.0009 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -193.813668814 Eh
Zero-point correction 0.090758 Eh
Thermal correction to Energy 0.094979 Eh
Thermal correction to Enthalpy 0.095924 Eh
Thermal correction to Gibbs Free Energy 0.064094 Eh
Sum of electronic and zero-point Energies -193.722911 Eh
Sum of electronic and thermal Energies -193.718689 Eh
Sum of electronic and thermal Enthalpies -193.717745 Eh
Sum of electronic and thermal Free Energies -193.749575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 -0.0015 0.0000 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2487 -27.8681 -33.1246 -0.0038 0.0001 0.0002

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