GENERAL INFO

Title: SCH3_C2-C6_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251008
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: -2365.69211315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0240 5.3704 2.2736 9.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3874 -148.9448 -146.5647 -16.9138 -9.7650 -1.7891

JOB |

Energies

Energy Value Units
SCF Done: -2365.69211315 Eh
Zero-point correction 0.288171 Eh
Thermal correction to Energy 0.311987 Eh
Thermal correction to Enthalpy 0.312931 Eh
Thermal correction to Gibbs Free Energy 0.231953 Eh
Sum of electronic and zero-point Energies -2365.403942 Eh
Sum of electronic and thermal Energies -2365.380126 Eh
Sum of electronic and thermal Enthalpies -2365.379182 Eh
Sum of electronic and thermal Free Energies -2365.460160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0240 5.3704 2.2736 9.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3873 -148.9448 -146.5647 -16.9138 -9.7650 -1.7891

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