GENERAL INFO

Title: 000150144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 20 Cl 2 F 2 N 4
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: -2453.79881755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 5.8727 -1.4630 6.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0300 -221.6150 -231.3596 -0.4820 -5.0979 -2.7350

JOB |

Energies

Energy Value Units
SCF Done: -2453.79879433 Eh
Zero-point correction 0.419289 Eh
Thermal correction to Energy 0.450071 Eh
Thermal correction to Enthalpy 0.451015 Eh
Thermal correction to Gibbs Free Energy 0.354036 Eh
Sum of electronic and zero-point Energies -2453.379505 Eh
Sum of electronic and thermal Energies -2453.348723 Eh
Sum of electronic and thermal Enthalpies -2453.347779 Eh
Sum of electronic and thermal Free Energies -2453.444759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2211 -6.0023 0.8358 6.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2784 -220.5125 -230.9506 -3.5088 2.1035 -2.1374

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