GENERAL INFO

Title: /ACET/OPTFREQ ACETYLENE
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1015
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 2 H 2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -77.3335540462 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
-13.2903 -13.2903 -6.9389 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.3335540462 Eh
Zero-point correction 0.026950 Eh
Thermal correction to Energy 0.029773 Eh
Thermal correction to Enthalpy 0.030717 Eh
Thermal correction to Gibbs Free Energy 0.007971 Eh
Sum of electronic and zero-point Energies -77.306604 Eh
Sum of electronic and thermal Energies -77.303781 Eh
Sum of electronic and thermal Enthalpies -77.302837 Eh
Sum of electronic and thermal Free Energies -77.325583 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
-13.2874 -13.2874 -6.9434 0.0000 0.0000 0.0000

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