GENERAL INFO

Title: OCH3_C2_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NOPd
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: -1605.72180885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 6.1096 2.2052 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8584 -115.9345 -121.1605 -20.7690 -0.6912 5.5017

JOB |

Energies

Energy Value Units
SCF Done: -1605.72180885 Eh
Zero-point correction 0.265457 Eh
Thermal correction to Energy 0.284991 Eh
Thermal correction to Enthalpy 0.285935 Eh
Thermal correction to Gibbs Free Energy 0.215466 Eh
Sum of electronic and zero-point Energies -1605.456351 Eh
Sum of electronic and thermal Energies -1605.436818 Eh
Sum of electronic and thermal Enthalpies -1605.435874 Eh
Sum of electronic and thermal Free Energies -1605.506343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 6.1096 2.2052 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8584 -115.9344 -121.1605 -20.7690 -0.6912 5.5017

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