GENERAL INFO

Title: /Scaling_factors C2H2_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308240
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: -77.3298674624 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
-13.6942 -13.6942 -7.0013 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.3298674624 Eh
Zero-point correction 0.027543 Eh
Thermal correction to Energy 0.030275 Eh
Thermal correction to Enthalpy 0.031219 Eh
Thermal correction to Gibbs Free Energy 0.008626 Eh
Sum of electronic and zero-point Energies -77.302324 Eh
Sum of electronic and thermal Energies -77.299593 Eh
Sum of electronic and thermal Enthalpies -77.298649 Eh
Sum of electronic and thermal Free Energies -77.321242 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
-13.6942 -13.6942 -7.0013 -0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License