GENERAL INFO

Title: SCH3_C2_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251145
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPdS
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: -1928.52686940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0391 -3.2627 1.5945 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0194 -132.6020 -129.7934 -13.3772 0.8667 11.5080

JOB |

Energies

Energy Value Units
SCF Done: -1928.52686940 Eh
Zero-point correction 0.259307 Eh
Thermal correction to Energy 0.280497 Eh
Thermal correction to Enthalpy 0.281441 Eh
Thermal correction to Gibbs Free Energy 0.203333 Eh
Sum of electronic and zero-point Energies -1928.267562 Eh
Sum of electronic and thermal Energies -1928.246372 Eh
Sum of electronic and thermal Enthalpies -1928.245428 Eh
Sum of electronic and thermal Free Energies -1928.323536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0391 -3.2627 1.5945 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0194 -132.6020 -129.7934 -13.3772 0.8667 11.5080

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