GENERAL INFO

Title: 000249684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21Cl2N
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: -1824.43820805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2968 -0.4502 3.6326 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2039 -168.7159 -148.5097 0.9113 19.2167 -8.8417

JOB |

Energies

Energy Value Units
SCF Done: -1824.43809915 Eh
Zero-point correction 0.367755 Eh
Thermal correction to Energy 0.390581 Eh
Thermal correction to Enthalpy 0.391525 Eh
Thermal correction to Gibbs Free Energy 0.312592 Eh
Sum of electronic and zero-point Energies -1824.070345 Eh
Sum of electronic and thermal Energies -1824.047518 Eh
Sum of electronic and thermal Enthalpies -1824.046574 Eh
Sum of electronic and thermal Free Energies -1824.125508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 2.0996 -2.9890 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1315 -169.5609 -146.9754 -11.2930 11.4387 -9.3413

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