GENERAL INFO

Title: 000120956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 2
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: -1381.04329664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 -0.6359 1.0683 1.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7435 -141.8775 -144.3026 -5.5025 -0.1114 -0.6697

JOB |

Energies

Energy Value Units
SCF Done: -1381.04314359 Eh
Zero-point correction 0.366972 Eh
Thermal correction to Energy 0.387103 Eh
Thermal correction to Enthalpy 0.388047 Eh
Thermal correction to Gibbs Free Energy 0.315935 Eh
Sum of electronic and zero-point Energies -1380.676172 Eh
Sum of electronic and thermal Energies -1380.656040 Eh
Sum of electronic and thermal Enthalpies -1380.655096 Eh
Sum of electronic and thermal Free Energies -1380.727208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 1.0943 -0.5278 1.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7387 -141.7084 -144.5891 4.2814 3.2428 0.2378

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