GENERAL INFO

Title: SiH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328334
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H17Si
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: -831.755694045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0520 1.9077 -0.0017 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1384 -80.0468 -84.5098 1.1348 -0.0021 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -831.755694045 Eh
Zero-point correction 0.279024 Eh
Thermal correction to Energy 0.288432 Eh
Thermal correction to Enthalpy 0.289376 Eh
Thermal correction to Gibbs Free Energy 0.244007 Eh
Sum of electronic and zero-point Energies -831.476670 Eh
Sum of electronic and thermal Energies -831.467262 Eh
Sum of electronic and thermal Enthalpies -831.466318 Eh
Sum of electronic and thermal Free Energies -831.511687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0520 1.9077 -0.0017 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1383 -80.0469 -84.5098 1.1348 -0.0021 0.0090

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