GENERAL INFO

Title: 000143538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77874
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: -154.374340791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 1.0145 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3359 -29.7429 -22.9358 -0.0004 0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -154.374340789 Eh
Zero-point correction 0.060297 Eh
Thermal correction to Energy 0.064239 Eh
Thermal correction to Enthalpy 0.065183 Eh
Thermal correction to Gibbs Free Energy 0.034871 Eh
Sum of electronic and zero-point Energies -154.314043 Eh
Sum of electronic and thermal Energies -154.310101 Eh
Sum of electronic and thermal Enthalpies -154.309157 Eh
Sum of electronic and thermal Free Energies -154.339470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 1.0145 1.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3359 -29.7429 -23.2071 0.0000 0.0000 -0.0042

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