GENERAL INFO

Title: CH3_C4_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251026
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: -1530.59373499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2620 4.0877 -0.5566 6.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6850 -127.5229 -114.0876 -13.7042 3.5500 5.4471

JOB |

Energies

Energy Value Units
SCF Done: -1530.59373499 Eh
Zero-point correction 0.255811 Eh
Thermal correction to Energy 0.274873 Eh
Thermal correction to Enthalpy 0.275817 Eh
Thermal correction to Gibbs Free Energy 0.205518 Eh
Sum of electronic and zero-point Energies -1530.337924 Eh
Sum of electronic and thermal Energies -1530.318862 Eh
Sum of electronic and thermal Enthalpies -1530.317918 Eh
Sum of electronic and thermal Free Energies -1530.388217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2620 4.0877 -0.5566 6.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6850 -127.5229 -114.0876 -13.7042 3.5500 5.4471

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