GENERAL INFO

Title: SCH3_C2-C5_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NPdS2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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: -2365.68407425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6805 8.0287 -2.3810 10.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1236 -146.5074 -148.9157 6.3967 -14.9502 2.0585

JOB |

Energies

Energy Value Units
SCF Done: -2365.68407425 Eh
Zero-point correction 0.288726 Eh
Thermal correction to Energy 0.312889 Eh
Thermal correction to Enthalpy 0.313833 Eh
Thermal correction to Gibbs Free Energy 0.230851 Eh
Sum of electronic and zero-point Energies -2365.395349 Eh
Sum of electronic and thermal Energies -2365.371185 Eh
Sum of electronic and thermal Enthalpies -2365.370241 Eh
Sum of electronic and thermal Free Energies -2365.453223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6805 8.0287 -2.3810 10.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1236 -146.5074 -148.9157 6.3967 -14.9502 2.0585

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