GENERAL INFO

Title: 000186206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1437.58467041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 -3.4097 -1.6818 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9185 -141.1855 -161.1915 3.0932 0.1782 2.5392

JOB |

Energies

Energy Value Units
SCF Done: -1437.58457787 Eh
Zero-point correction 0.321636 Eh
Thermal correction to Energy 0.341967 Eh
Thermal correction to Enthalpy 0.342911 Eh
Thermal correction to Gibbs Free Energy 0.271713 Eh
Sum of electronic and zero-point Energies -1437.262942 Eh
Sum of electronic and thermal Energies -1437.242611 Eh
Sum of electronic and thermal Enthalpies -1437.241667 Eh
Sum of electronic and thermal Free Energies -1437.312865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4646 3.2756 -1.8904 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6142 -142.8933 -160.3376 2.1414 -0.8140 -3.8476

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