GENERAL INFO

Title: 000069972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -155.733559566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3330 -0.0003 0.0000 0.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9815 -23.6207 -25.9879 -0.0003 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -155.733559566 Eh
Zero-point correction 0.084830 Eh
Thermal correction to Energy 0.088710 Eh
Thermal correction to Enthalpy 0.089654 Eh
Thermal correction to Gibbs Free Energy 0.059153 Eh
Sum of electronic and zero-point Energies -155.648729 Eh
Sum of electronic and thermal Energies -155.644850 Eh
Sum of electronic and thermal Enthalpies -155.643906 Eh
Sum of electronic and thermal Free Energies -155.674406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 0.0000 0.0000 0.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0200 -23.6207 -25.9879 -0.0001 0.0000 -0.0001

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