GENERAL INFO

Title: phenyl_C4_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C16H19Cl2NPd
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: -1721.98304401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4026 5.0195 1.3688 6.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2571 -124.6300 -140.8623 24.3194 4.3041 2.7392

JOB |

Energies

Energy Value Units
SCF Done: -1721.98304401 Eh
Zero-point correction 0.313978 Eh
Thermal correction to Energy 0.335623 Eh
Thermal correction to Enthalpy 0.336567 Eh
Thermal correction to Gibbs Free Energy 0.260194 Eh
Sum of electronic and zero-point Energies -1721.669066 Eh
Sum of electronic and thermal Energies -1721.647421 Eh
Sum of electronic and thermal Enthalpies -1721.646477 Eh
Sum of electronic and thermal Free Energies -1721.722850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4025 5.0195 1.3688 6.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2570 -124.6300 -140.8623 24.3194 4.3041 2.7392

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