GENERAL INFO

Title: cp2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -194.020140540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.9517 0.0269 3.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1306 -39.2957 -30.4605 0.0017 -0.0170 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -194.020140540 Eh
Zero-point correction 0.088937 Eh
Thermal correction to Energy 0.095398 Eh
Thermal correction to Enthalpy 0.096342 Eh
Thermal correction to Gibbs Free Energy 0.057646 Eh
Sum of electronic and zero-point Energies -193.931204 Eh
Sum of electronic and thermal Energies -193.924743 Eh
Sum of electronic and thermal Enthalpies -193.923799 Eh
Sum of electronic and thermal Free Energies -193.962494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.9517 0.0269 3.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1306 -39.2957 -30.4605 0.0017 -0.0170 -0.0136

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