GENERAL INFO

Title: NH2_C2_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251286
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
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: -1546.64789089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5494 -4.4755 -2.0995 11.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2345 -130.2977 -105.8247 -2.8261 11.6705 10.5151

JOB |

Energies

Energy Value Units
SCF Done: -1546.64789089 Eh
Zero-point correction 0.248845 Eh
Thermal correction to Energy 0.267932 Eh
Thermal correction to Enthalpy 0.268876 Eh
Thermal correction to Gibbs Free Energy 0.197172 Eh
Sum of electronic and zero-point Energies -1546.399046 Eh
Sum of electronic and thermal Energies -1546.379959 Eh
Sum of electronic and thermal Enthalpies -1546.379014 Eh
Sum of electronic and thermal Free Energies -1546.450719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5494 -4.4755 -2.0995 11.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2344 -130.2977 -105.8247 -2.8261 11.6705 10.5151

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