GENERAL INFO

Title: NH2_C4_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251083
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: -1546.62955837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0583 -3.4898 0.1007 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2525 -126.0006 -111.8233 2.5030 -8.6975 8.5727

JOB |

Energies

Energy Value Units
SCF Done: -1546.62955837 Eh
Zero-point correction 0.246190 Eh
Thermal correction to Energy 0.265410 Eh
Thermal correction to Enthalpy 0.266354 Eh
Thermal correction to Gibbs Free Energy 0.194315 Eh
Sum of electronic and zero-point Energies -1546.383368 Eh
Sum of electronic and thermal Energies -1546.364148 Eh
Sum of electronic and thermal Enthalpies -1546.363204 Eh
Sum of electronic and thermal Free Energies -1546.435243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0583 -3.4898 0.1008 5.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2524 -126.0006 -111.8233 2.5030 -8.6974 8.5727

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