GENERAL INFO

Title: DMA_C4_33_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251240
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: -1625.10566291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1199 -5.6133 -0.6202 8.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6232 -134.5630 -127.2219 -7.3241 -4.6775 -1.8300

JOB |

Energies

Energy Value Units
SCF Done: -1625.10566291 Eh
Zero-point correction 0.305403 Eh
Thermal correction to Energy 0.327151 Eh
Thermal correction to Enthalpy 0.328095 Eh
Thermal correction to Gibbs Free Energy 0.251438 Eh
Sum of electronic and zero-point Energies -1624.800260 Eh
Sum of electronic and thermal Energies -1624.778512 Eh
Sum of electronic and thermal Enthalpies -1624.777567 Eh
Sum of electronic and thermal Free Energies -1624.854225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1199 -5.6133 -0.6202 8.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6232 -134.5630 -127.2219 -7.3241 -4.6775 -1.8300

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