GENERAL INFO

Title: 000189554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 O 3
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: -2048.55831820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 3.9181 -1.8818 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7656 -190.6591 -181.9983 -7.2333 -0.9853 16.9260

JOB |

Energies

Energy Value Units
SCF Done: -2048.55830176 Eh
Zero-point correction 0.350220 Eh
Thermal correction to Energy 0.377682 Eh
Thermal correction to Enthalpy 0.378627 Eh
Thermal correction to Gibbs Free Energy 0.286878 Eh
Sum of electronic and zero-point Energies -2048.208082 Eh
Sum of electronic and thermal Energies -2048.180619 Eh
Sum of electronic and thermal Enthalpies -2048.179675 Eh
Sum of electronic and thermal Free Energies -2048.271424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6223 -4.2112 0.5036 4.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8985 -203.3486 -172.5903 1.8502 5.1817 11.8007

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