GENERAL INFO

Title: NH2_C4_33_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251267
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
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: -1546.65911525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3055 -3.8203 -1.9923 8.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1384 -126.9410 -114.6849 14.4667 -0.0748 -0.2426

JOB |

Energies

Energy Value Units
SCF Done: -1546.65911525 Eh
Zero-point correction 0.248482 Eh
Thermal correction to Energy 0.267456 Eh
Thermal correction to Enthalpy 0.268400 Eh
Thermal correction to Gibbs Free Energy 0.197582 Eh
Sum of electronic and zero-point Energies -1546.410634 Eh
Sum of electronic and thermal Energies -1546.391659 Eh
Sum of electronic and thermal Enthalpies -1546.390715 Eh
Sum of electronic and thermal Free Energies -1546.461534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3055 -3.8203 -1.9923 8.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1384 -126.9410 -114.6849 14.4667 -0.0748 -0.2426

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