GENERAL INFO

Title: NH2_C4_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251363
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: -1546.66220592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5349 1.3605 2.3813 5.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9439 -123.8461 -114.2113 26.7169 2.4516 0.5702

JOB |

Energies

Energy Value Units
SCF Done: -1546.66220592 Eh
Zero-point correction 0.245630 Eh
Thermal correction to Energy 0.265813 Eh
Thermal correction to Enthalpy 0.266757 Eh
Thermal correction to Gibbs Free Energy 0.193247 Eh
Sum of electronic and zero-point Energies -1546.416576 Eh
Sum of electronic and thermal Energies -1546.396393 Eh
Sum of electronic and thermal Enthalpies -1546.395449 Eh
Sum of electronic and thermal Free Energies -1546.468959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5349 1.3605 2.3813 5.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9439 -123.8461 -114.2113 26.7169 2.4516 0.5702

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