GENERAL INFO

Title: DMA_C2-C6_3_3_TS_MN15_def2-QZVPP_SMD_chloroform
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251020
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1760.66469322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0555 0.6088 -1.7068 5.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2076 -158.4081 -147.1786 16.6817 -11.7098 9.0222

JOB |

Energies

Energy Value Units
SCF Done: -1760.66469323 Eh
Zero-point correction 0.374427 Eh
Thermal correction to Energy 0.400092 Eh
Thermal correction to Enthalpy 0.401036 Eh
Thermal correction to Gibbs Free Energy 0.317473 Eh
Sum of electronic and zero-point Energies -1760.290266 Eh
Sum of electronic and thermal Energies -1760.264601 Eh
Sum of electronic and thermal Enthalpies -1760.263657 Eh
Sum of electronic and thermal Free Energies -1760.347221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0555 0.6087 -1.7067 5.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2077 -158.4082 -147.1787 16.6817 -11.7098 9.0222

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