GENERAL INFO

Title: GeH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328335
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H17Ge
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2618.94766808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7863 -1.3364 -0.0018 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4197 -83.3981 -88.9960 0.8446 0.0006 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2618.94766808 Eh
Zero-point correction 0.277782 Eh
Thermal correction to Energy 0.287529 Eh
Thermal correction to Enthalpy 0.288474 Eh
Thermal correction to Gibbs Free Energy 0.242624 Eh
Sum of electronic and zero-point Energies -2618.669886 Eh
Sum of electronic and thermal Energies -2618.660139 Eh
Sum of electronic and thermal Enthalpies -2618.659195 Eh
Sum of electronic and thermal Free Energies -2618.705044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7863 -1.3364 -0.0018 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4197 -83.3981 -88.9960 0.8446 0.0006 -0.0026

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