GENERAL INFO

Title: 000007845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5789
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: -155.752081031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5497 -21.9402 -29.1443 0.0164 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -155.752079329 Eh
Zero-point correction 0.083631 Eh
Thermal correction to Energy 0.088318 Eh
Thermal correction to Enthalpy 0.089262 Eh
Thermal correction to Gibbs Free Energy 0.057142 Eh
Sum of electronic and zero-point Energies -155.668449 Eh
Sum of electronic and thermal Energies -155.663761 Eh
Sum of electronic and thermal Enthalpies -155.662817 Eh
Sum of electronic and thermal Free Energies -155.694938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5493 -21.9406 -29.1443 0.0230 0.0000 0.0000

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