GENERAL INFO

Title: /Scaling_factors C2H2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308404
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C2H2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -77.2507472626 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
-13.7105 -13.7105 -6.8880 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -77.2507472626 Eh
Zero-point correction 0.027056 Eh
Thermal correction to Energy 0.029855 Eh
Thermal correction to Enthalpy 0.030799 Eh
Thermal correction to Gibbs Free Energy 0.008109 Eh
Sum of electronic and zero-point Energies -77.223691 Eh
Sum of electronic and thermal Energies -77.220893 Eh
Sum of electronic and thermal Enthalpies -77.219948 Eh
Sum of electronic and thermal Free Energies -77.242639 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
-13.7105 -13.7105 -6.8880 0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License