GENERAL INFO

Title: 000103712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1928.41403482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4455 0.2448 3.7268 9.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9881 -114.5740 -156.5422 1.0173 20.8188 -8.3657

JOB |

Energies

Energy Value Units
SCF Done: -1928.41396968 Eh
Zero-point correction 0.293817 Eh
Thermal correction to Energy 0.315189 Eh
Thermal correction to Enthalpy 0.316133 Eh
Thermal correction to Gibbs Free Energy 0.240901 Eh
Sum of electronic and zero-point Energies -1928.120153 Eh
Sum of electronic and thermal Energies -1928.098781 Eh
Sum of electronic and thermal Enthalpies -1928.097837 Eh
Sum of electronic and thermal Free Energies -1928.173069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3618 -0.4422 -3.4500 10.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4508 -113.9830 -158.5596 -2.1516 -19.6992 -5.7794

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