GENERAL INFO

Title: DMA_C2-C6_3_5_INT_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251077
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1760.66879222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4808 -5.2937 2.1769 9.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1633 -140.9694 -155.0115 -7.3130 16.0746 7.9967

JOB |

Energies

Energy Value Units
SCF Done: -1760.66879222 Eh
Zero-point correction 0.378181 Eh
Thermal correction to Energy 0.403708 Eh
Thermal correction to Enthalpy 0.404652 Eh
Thermal correction to Gibbs Free Energy 0.320810 Eh
Sum of electronic and zero-point Energies -1760.290611 Eh
Sum of electronic and thermal Energies -1760.265084 Eh
Sum of electronic and thermal Enthalpies -1760.264140 Eh
Sum of electronic and thermal Free Energies -1760.347983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4808 -5.2937 2.1769 9.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1635 -140.9694 -155.0115 -7.3129 16.0746 7.9967

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