GENERAL INFO

Title: NH2_C2_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251322
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: -1546.66752673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9462 -1.7095 0.4816 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4717 -130.8579 -115.6282 8.1058 -2.9544 2.2342

JOB |

Energies

Energy Value Units
SCF Done: -1546.66752673 Eh
Zero-point correction 0.245971 Eh
Thermal correction to Energy 0.266057 Eh
Thermal correction to Enthalpy 0.267001 Eh
Thermal correction to Gibbs Free Energy 0.194126 Eh
Sum of electronic and zero-point Energies -1546.421555 Eh
Sum of electronic and thermal Energies -1546.401470 Eh
Sum of electronic and thermal Enthalpies -1546.400526 Eh
Sum of electronic and thermal Free Energies -1546.473401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9462 -1.7095 0.4816 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4717 -130.8579 -115.6282 8.1058 -2.9544 2.2342

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