GENERAL INFO

Title: DMA_C2-C6_33_TS_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251350
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: -1760.62393981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6136 0.5730 -0.0057 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7946 -155.4442 -149.7439 13.2083 -7.3305 8.8903

JOB |

Energies

Energy Value Units
SCF Done: -1760.62393981 Eh
Zero-point correction 0.373788 Eh
Thermal correction to Energy 0.399788 Eh
Thermal correction to Enthalpy 0.400732 Eh
Thermal correction to Gibbs Free Energy 0.315430 Eh
Sum of electronic and zero-point Energies -1760.250152 Eh
Sum of electronic and thermal Energies -1760.224152 Eh
Sum of electronic and thermal Enthalpies -1760.223207 Eh
Sum of electronic and thermal Free Energies -1760.308510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6136 0.5731 -0.0057 1.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7946 -155.4442 -149.7439 13.2083 -7.3306 8.8903

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