GENERAL INFO

Title: /vacuum/complexes sime3auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 Au 1 P 1 Si 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.253499248 Eh
Zero-point correction 0.138116 Eh
Thermal correction to Energy 0.151203 Eh
Thermal correction to Enthalpy 0.152148 Eh
Thermal correction to Gibbs Free Energy 0.096013 Eh
Sum of electronic and zero-point Energies -888.115383 Eh
Sum of electronic and thermal Energies -888.102296 Eh
Sum of electronic and thermal Enthalpies -888.101352 Eh
Sum of electronic and thermal Free Energies -888.157486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6211 0.0039 0.0065 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0098 -74.8358 -74.8372 0.0138 0.0218 0.0011

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