GENERAL INFO

Title: 000208795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 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: -1914.42510198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0772 0.1213 -0.1068 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9000 -149.9528 -168.2139 -5.3504 0.1303 -7.1406

JOB |

Energies

Energy Value Units
SCF Done: -1914.42506150 Eh
Zero-point correction 0.335642 Eh
Thermal correction to Energy 0.359573 Eh
Thermal correction to Enthalpy 0.360518 Eh
Thermal correction to Gibbs Free Energy 0.279205 Eh
Sum of electronic and zero-point Energies -1914.089420 Eh
Sum of electronic and thermal Energies -1914.065488 Eh
Sum of electronic and thermal Enthalpies -1914.064544 Eh
Sum of electronic and thermal Free Energies -1914.145857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0748 0.1157 0.1443 2.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1835 -149.1464 -168.9355 5.3316 -0.6347 5.9986

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