GENERAL INFO

Title: 000254040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23Cl2N
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: -1787.56197273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0710 0.3342 0.9349 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7818 -140.8121 -179.4448 -1.6215 -2.4826 -2.0610

JOB |

Energies

Energy Value Units
SCF Done: -1787.56191491 Eh
Zero-point correction 0.384553 Eh
Thermal correction to Energy 0.407933 Eh
Thermal correction to Enthalpy 0.408877 Eh
Thermal correction to Gibbs Free Energy 0.329083 Eh
Sum of electronic and zero-point Energies -1787.177362 Eh
Sum of electronic and thermal Energies -1787.153982 Eh
Sum of electronic and thermal Enthalpies -1787.153038 Eh
Sum of electronic and thermal Free Energies -1787.232832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1826 0.3033 -0.4400 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8267 -145.3067 -175.4562 2.0749 0.4266 12.3329

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