GENERAL INFO

Title: 000210024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1326.95999978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7972 -1.6820 0.1360 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0273 -151.8623 -141.5297 5.6665 -4.0581 -1.0949

JOB |

Energies

Energy Value Units
SCF Done: -1326.96005351 Eh
Zero-point correction 0.371254 Eh
Thermal correction to Energy 0.391487 Eh
Thermal correction to Enthalpy 0.392431 Eh
Thermal correction to Gibbs Free Energy 0.321339 Eh
Sum of electronic and zero-point Energies -1326.588799 Eh
Sum of electronic and thermal Energies -1326.568567 Eh
Sum of electronic and thermal Enthalpies -1326.567623 Eh
Sum of electronic and thermal Free Energies -1326.638715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 0.8309 0.1675 2.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4184 -144.2278 -142.0132 9.5168 2.7569 2.4969

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