GENERAL INFO

Title: DMA_C1_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251250
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H20Cl2N2Pd
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: -1625.07532577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1308 -2.0708 3.9672 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2558 -131.6468 -128.7554 20.5940 -9.1492 -7.2906

JOB |

Energies

Energy Value Units
SCF Done: -1625.07532577 Eh
Zero-point correction 0.304809 Eh
Thermal correction to Energy 0.325918 Eh
Thermal correction to Enthalpy 0.326862 Eh
Thermal correction to Gibbs Free Energy 0.251773 Eh
Sum of electronic and zero-point Energies -1624.770517 Eh
Sum of electronic and thermal Energies -1624.749408 Eh
Sum of electronic and thermal Enthalpies -1624.748463 Eh
Sum of electronic and thermal Free Energies -1624.823553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1308 -2.0708 3.9672 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2557 -131.6468 -128.7554 20.5940 -9.1492 -7.2906

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