GENERAL INFO

Title: 000103696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1288.88243194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 -1.2769 -0.0418 2.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4156 -125.4884 -135.4406 -4.3736 1.8270 -2.8589

JOB |

Energies

Energy Value Units
SCF Done: -1288.88242976 Eh
Zero-point correction 0.363435 Eh
Thermal correction to Energy 0.383331 Eh
Thermal correction to Enthalpy 0.384275 Eh
Thermal correction to Gibbs Free Energy 0.314141 Eh
Sum of electronic and zero-point Energies -1288.518995 Eh
Sum of electronic and thermal Energies -1288.499099 Eh
Sum of electronic and thermal Enthalpies -1288.498155 Eh
Sum of electronic and thermal Free Energies -1288.568289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4298 -1.0369 -0.0298 2.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7169 -126.9373 -135.1015 5.8845 2.5032 3.2025

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