GENERAL INFO

Title: 000021273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 3 N 1 O 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: -2315.16560280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 0.7267 0.0042 1.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5706 -164.5861 -167.2159 2.4503 0.8496 -4.1574

JOB |

Energies

Energy Value Units
SCF Done: -2315.16561701 Eh
Zero-point correction 0.258883 Eh
Thermal correction to Energy 0.280531 Eh
Thermal correction to Enthalpy 0.281475 Eh
Thermal correction to Gibbs Free Energy 0.204726 Eh
Sum of electronic and zero-point Energies -2314.906734 Eh
Sum of electronic and thermal Energies -2314.885086 Eh
Sum of electronic and thermal Enthalpies -2314.884142 Eh
Sum of electronic and thermal Free Energies -2314.960891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 0.6740 0.1390 1.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7180 -163.3045 -168.6762 1.9253 1.3004 -3.3556

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