GENERAL INFO

Title: CH3_C4_3_3_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251128
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPd
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: -1530.60166171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7352 -2.5100 -0.9970 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9275 -130.8504 -116.0837 -0.1340 -4.5410 -2.2120

JOB |

Energies

Energy Value Units
SCF Done: -1530.60166171 Eh
Zero-point correction 0.256827 Eh
Thermal correction to Energy 0.276353 Eh
Thermal correction to Enthalpy 0.277297 Eh
Thermal correction to Gibbs Free Energy 0.205563 Eh
Sum of electronic and zero-point Energies -1530.344834 Eh
Sum of electronic and thermal Energies -1530.325309 Eh
Sum of electronic and thermal Enthalpies -1530.324365 Eh
Sum of electronic and thermal Free Energies -1530.396099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7352 -2.5100 -0.9970 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9275 -130.8504 -116.0837 -0.1339 -4.5410 -2.2120

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