GENERAL INFO

Title: G_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216117
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C14H12
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.987121775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 0.1945 0.0864 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0116 -73.7803 -87.2173 0.0599 -1.9993 -0.3087

JOB |

Energies

Energy Value Units
SCF Done: -540.987121775 Eh
Zero-point correction 0.217129 Eh
Thermal correction to Energy 0.228157 Eh
Thermal correction to Enthalpy 0.229102 Eh
Thermal correction to Gibbs Free Energy 0.179229 Eh
Sum of electronic and zero-point Energies -540.769993 Eh
Sum of electronic and thermal Energies -540.758964 Eh
Sum of electronic and thermal Enthalpies -540.758020 Eh
Sum of electronic and thermal Free Energies -540.807892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 0.1945 0.0864 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0116 -73.7803 -87.2173 0.0599 -1.9993 -0.3087

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