GENERAL INFO

Title: /Scaling_factors C2H2_(opt-freq)_-_M06-2X_6-311++G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308299
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C2H2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -77.2980244730 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
-13.8211 -13.8211 -7.1452 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.2980244730 Eh
Zero-point correction 0.027908 Eh
Thermal correction to Energy 0.030584 Eh
Thermal correction to Enthalpy 0.031528 Eh
Thermal correction to Gibbs Free Energy 0.009002 Eh
Sum of electronic and zero-point Energies -77.270117 Eh
Sum of electronic and thermal Energies -77.267440 Eh
Sum of electronic and thermal Enthalpies -77.266496 Eh
Sum of electronic and thermal Free Energies -77.289022 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
-13.8211 -13.8211 -7.1452 -0.0000 -0.0000 -0.0000

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