GENERAL INFO

Title: 000006326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -77.2091333841 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
-6.4248 -13.5700 -13.5700 0.0000 0.0063 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.2091334610 Eh
Zero-point correction 0.026278 Eh
Thermal correction to Energy 0.029119 Eh
Thermal correction to Enthalpy 0.030063 Eh
Thermal correction to Gibbs Free Energy 0.006610 Eh
Sum of electronic and zero-point Energies -77.182855 Eh
Sum of electronic and thermal Energies -77.180015 Eh
Sum of electronic and thermal Enthalpies -77.179071 Eh
Sum of electronic and thermal Free Energies -77.202523 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
-13.5700 -13.5700 -6.4248 0.0000 0.0000 0.0000

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