GENERAL INFO

Title: 000138112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -154.463412992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 0.0002 0.0000 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0134 -20.0881 -26.8328 -0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -154.463412992 Eh
Zero-point correction 0.059349 Eh
Thermal correction to Energy 0.063491 Eh
Thermal correction to Enthalpy 0.064435 Eh
Thermal correction to Gibbs Free Energy 0.033638 Eh
Sum of electronic and zero-point Energies -154.404064 Eh
Sum of electronic and thermal Energies -154.399922 Eh
Sum of electronic and thermal Enthalpies -154.398978 Eh
Sum of electronic and thermal Free Energies -154.429775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8269 0.0000 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0881 -21.8821 -26.8328 0.0001 0.0000 0.0000

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