GENERAL INFO

Title: 000100758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 2 N 3 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: -1965.07354774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0326 -4.2189 0.2703 7.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1395 -191.0117 -157.3634 2.4449 -2.1358 4.1412

JOB |

Energies

Energy Value Units
SCF Done: -1965.07357763 Eh
Zero-point correction 0.275518 Eh
Thermal correction to Energy 0.298096 Eh
Thermal correction to Enthalpy 0.299040 Eh
Thermal correction to Gibbs Free Energy 0.221312 Eh
Sum of electronic and zero-point Energies -1964.798060 Eh
Sum of electronic and thermal Energies -1964.775482 Eh
Sum of electronic and thermal Enthalpies -1964.774538 Eh
Sum of electronic and thermal Free Energies -1964.852266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2464 6.5884 -0.5718 7.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1303 -178.5412 -157.3645 19.7196 -0.5189 5.0360

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