GENERAL INFO

Title: /Scaling_factors C2H2_(opt-freq)_-_PBE0-DH_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479240
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C2H2
Calculation type: Geometry optimization Minimum
Method(s):
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: -77.2039935026 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
-13.7281 -13.7281 -6.7275 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.2039935026 Eh
Zero-point correction 0.027371 Eh
Thermal correction to Energy 0.030147 Eh
Thermal correction to Enthalpy 0.031091 Eh
Thermal correction to Gibbs Free Energy 0.008435 Eh
Sum of electronic and zero-point Energies -77.221704 Eh
Sum of electronic and thermal Energies -77.218927 Eh
Sum of electronic and thermal Enthalpies -77.217983 Eh
Sum of electronic and thermal Free Energies -77.240640 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
-13.7281 -13.7281 -6.7275 0.0000 -0.0000 0.0000

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