GENERAL INFO

Title: 000186215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1398.33793046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0764 1.8260 1.6946 3.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3338 -132.7728 -155.1467 -1.6360 -4.1784 2.0985

JOB |

Energies

Energy Value Units
SCF Done: -1398.33792641 Eh
Zero-point correction 0.294588 Eh
Thermal correction to Energy 0.313132 Eh
Thermal correction to Enthalpy 0.314076 Eh
Thermal correction to Gibbs Free Energy 0.246176 Eh
Sum of electronic and zero-point Energies -1398.043339 Eh
Sum of electronic and thermal Energies -1398.024794 Eh
Sum of electronic and thermal Enthalpies -1398.023850 Eh
Sum of electronic and thermal Free Energies -1398.091751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1286 -1.6300 -1.8252 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1291 -133.3000 -154.1580 0.5946 5.4181 2.6345

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