GENERAL INFO

Title: OH_C4_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251154
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NOPd
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: -1566.50854539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4887 -0.3246 -0.8112 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2526 -132.6719 -110.0827 -2.4381 12.5899 -3.7074

JOB |

Energies

Energy Value Units
SCF Done: -1566.50854539 Eh
Zero-point correction 0.233384 Eh
Thermal correction to Energy 0.253469 Eh
Thermal correction to Enthalpy 0.254413 Eh
Thermal correction to Gibbs Free Energy 0.179876 Eh
Sum of electronic and zero-point Energies -1566.275162 Eh
Sum of electronic and thermal Energies -1566.255077 Eh
Sum of electronic and thermal Enthalpies -1566.254132 Eh
Sum of electronic and thermal Free Energies -1566.328670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4887 -0.3246 -0.8112 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2528 -132.6720 -110.0828 -2.4381 12.5899 -3.7074

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