GENERAL INFO

Title: 000078678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 2 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: -1883.26089096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 0.0261 -0.0546 0.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3852 -162.4371 -174.4348 23.6916 16.7805 -6.0310

JOB |

Energies

Energy Value Units
SCF Done: -1883.26085551 Eh
Zero-point correction 0.451550 Eh
Thermal correction to Energy 0.476377 Eh
Thermal correction to Enthalpy 0.477321 Eh
Thermal correction to Gibbs Free Energy 0.392262 Eh
Sum of electronic and zero-point Energies -1882.809305 Eh
Sum of electronic and thermal Energies -1882.784479 Eh
Sum of electronic and thermal Enthalpies -1882.783534 Eh
Sum of electronic and thermal Free Energies -1882.868594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 0.0260 0.0544 0.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9009 -160.8710 -174.4850 -24.0450 17.2828 5.3223

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