GENERAL INFO

Title: Parent_33_product_MN15_def2-SVP_SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251163
Program: Gaussian 16 EM64M-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: -1491.42934210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4831 0.0465 2.5366 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2951 -127.2427 -107.2804 -0.3324 -12.2698 4.2328

JOB |

Energies

Energy Value Units
SCF Done: -1491.42934210 Eh
Zero-point correction 0.227126 Eh
Thermal correction to Energy 0.246502 Eh
Thermal correction to Enthalpy 0.247446 Eh
Thermal correction to Gibbs Free Energy 0.174043 Eh
Sum of electronic and zero-point Energies -1491.202216 Eh
Sum of electronic and thermal Energies -1491.182840 Eh
Sum of electronic and thermal Enthalpies -1491.181896 Eh
Sum of electronic and thermal Free Energies -1491.255299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4831 0.0465 2.5366 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2950 -127.2427 -107.2804 -0.3324 -12.2698 4.2328

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