GENERAL INFO

Title: NH2_C4_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251261
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: -1546.66086538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5556 -4.8336 -2.0453 7.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4457 -125.8009 -114.1709 -6.2553 -2.1530 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1546.66086538 Eh
Zero-point correction 0.247986 Eh
Thermal correction to Energy 0.266675 Eh
Thermal correction to Enthalpy 0.267619 Eh
Thermal correction to Gibbs Free Energy 0.196858 Eh
Sum of electronic and zero-point Energies -1546.412880 Eh
Sum of electronic and thermal Energies -1546.394191 Eh
Sum of electronic and thermal Enthalpies -1546.393247 Eh
Sum of electronic and thermal Free Energies -1546.464007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5556 -4.8336 -2.0453 7.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4458 -125.8008 -114.1709 -6.2553 -2.1530 0.0651

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