GENERAL INFO

Title: NH2_C4_3_3_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251040
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
Calculation type: Geometry optimization TS
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: -1546.63892882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 -3.6106 0.6644 3.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1823 -125.4752 -114.5150 0.1533 -3.6733 -4.7384

JOB |

Energies

Energy Value Units
SCF Done: -1546.63892882 Eh
Zero-point correction 0.244995 Eh
Thermal correction to Energy 0.264481 Eh
Thermal correction to Enthalpy 0.265425 Eh
Thermal correction to Gibbs Free Energy 0.193257 Eh
Sum of electronic and zero-point Energies -1546.393934 Eh
Sum of electronic and thermal Energies -1546.374448 Eh
Sum of electronic and thermal Enthalpies -1546.373504 Eh
Sum of electronic and thermal Free Energies -1546.445671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 -3.6106 0.6644 3.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1824 -125.4752 -114.5150 0.1533 -3.6733 -4.7384

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