GENERAL INFO

Title: OCH3_C2-C6_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
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: -1720.02742720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -0.0804 0.7025 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6812 -145.5711 -129.8282 -10.9312 2.5059 -8.8628

JOB |

Energies

Energy Value Units
SCF Done: -1720.02742720 Eh
Zero-point correction 0.294475 Eh
Thermal correction to Energy 0.318721 Eh
Thermal correction to Enthalpy 0.319665 Eh
Thermal correction to Gibbs Free Energy 0.236207 Eh
Sum of electronic and zero-point Energies -1719.732952 Eh
Sum of electronic and thermal Energies -1719.708706 Eh
Sum of electronic and thermal Enthalpies -1719.707762 Eh
Sum of electronic and thermal Free Energies -1719.791221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -0.0804 0.7025 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6812 -145.5711 -129.8282 -10.9312 2.5059 -8.8628

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