GENERAL INFO

Title: NH2_C2-C6_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251094
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: -1601.89928747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2497 -5.6596 -1.2470 10.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4738 -128.6339 -123.6889 4.9850 12.7352 12.3365

JOB |

Energies

Energy Value Units
SCF Done: -1601.89928747 Eh
Zero-point correction 0.266091 Eh
Thermal correction to Energy 0.286437 Eh
Thermal correction to Enthalpy 0.287381 Eh
Thermal correction to Gibbs Free Energy 0.213318 Eh
Sum of electronic and zero-point Energies -1601.633196 Eh
Sum of electronic and thermal Energies -1601.612851 Eh
Sum of electronic and thermal Enthalpies -1601.611906 Eh
Sum of electronic and thermal Free Energies -1601.685970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2497 -5.6596 -1.2470 10.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4738 -128.6339 -123.6889 4.9850 12.7352 12.3365

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