GENERAL INFO

Title: 000187802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 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: -1436.43385046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5750 0.7292 -0.1216 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9620 -133.3992 -165.8236 2.7127 0.8303 2.2574

JOB |

Energies

Energy Value Units
SCF Done: -1436.43386045 Eh
Zero-point correction 0.302699 Eh
Thermal correction to Energy 0.321271 Eh
Thermal correction to Enthalpy 0.322215 Eh
Thermal correction to Gibbs Free Energy 0.255161 Eh
Sum of electronic and zero-point Energies -1436.131161 Eh
Sum of electronic and thermal Energies -1436.112590 Eh
Sum of electronic and thermal Enthalpies -1436.111646 Eh
Sum of electronic and thermal Free Energies -1436.178699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 -0.7383 -0.1355 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5041 -133.3139 -165.8937 2.5015 -0.6727 -1.7562

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