GENERAL INFO

Title: OCH3_C2-C5_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251281
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: -1720.03006867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3104 0.2177 -0.2131 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4111 -144.0545 -132.6944 -12.0798 -9.3209 1.6627

JOB |

Energies

Energy Value Units
SCF Done: -1720.03006867 Eh
Zero-point correction 0.294728 Eh
Thermal correction to Energy 0.318953 Eh
Thermal correction to Enthalpy 0.319897 Eh
Thermal correction to Gibbs Free Energy 0.235445 Eh
Sum of electronic and zero-point Energies -1719.735340 Eh
Sum of electronic and thermal Energies -1719.711116 Eh
Sum of electronic and thermal Enthalpies -1719.710171 Eh
Sum of electronic and thermal Free Energies -1719.794624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3104 0.2177 -0.2131 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4110 -144.0546 -132.6944 -12.0798 -9.3209 1.6627

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