GENERAL INFO

Title: 000019929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15295
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: -2315.17218885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1542 2.5064 1.6778 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2462 -169.0379 -162.8223 -3.1514 0.0381 3.3725

JOB |

Energies

Energy Value Units
SCF Done: -2315.17220950 Eh
Zero-point correction 0.258707 Eh
Thermal correction to Energy 0.280374 Eh
Thermal correction to Enthalpy 0.281319 Eh
Thermal correction to Gibbs Free Energy 0.204555 Eh
Sum of electronic and zero-point Energies -2314.913503 Eh
Sum of electronic and thermal Energies -2314.891835 Eh
Sum of electronic and thermal Enthalpies -2314.890891 Eh
Sum of electronic and thermal Free Energies -2314.967655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 2.9326 -0.2450 3.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8883 -163.4899 -168.6439 -3.1206 2.4037 3.5993

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