GENERAL INFO

Title: 000141187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73556
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -154.500973885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0286 -23.1058 -26.4940 0.0003 0.0000 1.2310

JOB |

Energies

Energy Value Units
SCF Done: -154.500971157 Eh
Zero-point correction 0.058784 Eh
Thermal correction to Energy 0.063643 Eh
Thermal correction to Enthalpy 0.064587 Eh
Thermal correction to Gibbs Free Energy 0.032676 Eh
Sum of electronic and zero-point Energies -154.442188 Eh
Sum of electronic and thermal Energies -154.437328 Eh
Sum of electronic and thermal Enthalpies -154.436384 Eh
Sum of electronic and thermal Free Energies -154.468295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0285 -22.7058 -26.8939 0.0000 -0.0002 0.0000

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