GENERAL INFO

Title: 000189973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1551.77635777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 2.4394 -1.6675 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9408 -142.5842 -179.4251 0.0127 -0.0078 -5.4882

JOB |

Energies

Energy Value Units
SCF Done: -1551.77635859 Eh
Zero-point correction 0.340779 Eh
Thermal correction to Energy 0.362077 Eh
Thermal correction to Enthalpy 0.363022 Eh
Thermal correction to Gibbs Free Energy 0.288711 Eh
Sum of electronic and zero-point Energies -1551.435579 Eh
Sum of electronic and thermal Energies -1551.414281 Eh
Sum of electronic and thermal Enthalpies -1551.413337 Eh
Sum of electronic and thermal Free Energies -1551.487647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3646 -0.0038 -1.7719 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8425 -150.9401 -178.4606 0.0106 7.0784 0.0099

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