GENERAL INFO

Title: Parent_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251062
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C10H15Cl2NPd
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: -1491.41337613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2914 -0.3766 0.8781 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9643 -124.2528 -110.7602 1.4192 3.0949 -4.7244

JOB |

Energies

Energy Value Units
SCF Done: -1491.41337613 Eh
Zero-point correction 0.228510 Eh
Thermal correction to Energy 0.247637 Eh
Thermal correction to Enthalpy 0.248581 Eh
Thermal correction to Gibbs Free Energy 0.175600 Eh
Sum of electronic and zero-point Energies -1491.184866 Eh
Sum of electronic and thermal Energies -1491.165739 Eh
Sum of electronic and thermal Enthalpies -1491.164795 Eh
Sum of electronic and thermal Free Energies -1491.237776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2914 -0.3766 0.8781 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9642 -124.2528 -110.7602 1.4192 3.0949 -4.7244

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