GENERAL INFO

Title: /PathA C2H2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5059
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C2H2
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -77.2660200356 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
-13.2479 -13.2479 -6.7462 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.2660200356 Eh
Zero-point correction 0.027091 Eh
Thermal correction to Energy 0.029863 Eh
Thermal correction to Enthalpy 0.030807 Eh
Thermal correction to Gibbs Free Energy 0.008133 Eh
Sum of electronic and zero-point Energies -77.238929 Eh
Sum of electronic and thermal Energies -77.236157 Eh
Sum of electronic and thermal Enthalpies -77.235213 Eh
Sum of electronic and thermal Free Energies -77.257887 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
-13.2479 -13.2479 -6.7462 -0.0000 -0.0000 0.0000

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