GENERAL INFO

Title: NH2_C2-C5_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251192
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H17Cl2N3Pd
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: -1601.88915929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9778 -4.7655 0.8291 11.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6500 -114.4953 -129.3520 -6.1452 16.6750 -15.7170

JOB |

Energies

Energy Value Units
SCF Done: -1601.88915929 Eh
Zero-point correction 0.265653 Eh
Thermal correction to Energy 0.286063 Eh
Thermal correction to Enthalpy 0.287007 Eh
Thermal correction to Gibbs Free Energy 0.212385 Eh
Sum of electronic and zero-point Energies -1601.623506 Eh
Sum of electronic and thermal Energies -1601.603097 Eh
Sum of electronic and thermal Enthalpies -1601.602153 Eh
Sum of electronic and thermal Free Energies -1601.676775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9778 -4.7655 0.8291 11.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6501 -114.4953 -129.3520 -6.1452 16.6749 -15.7170

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