GENERAL INFO

Title: 000145252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 N 1 O 2
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: -1472.44928574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1849 0.7210 -0.7517 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9919 -142.5413 -148.0505 1.5037 -3.1615 1.4743

JOB |

Energies

Energy Value Units
SCF Done: -1472.44921417 Eh
Zero-point correction 0.286315 Eh
Thermal correction to Energy 0.307827 Eh
Thermal correction to Enthalpy 0.308771 Eh
Thermal correction to Gibbs Free Energy 0.230559 Eh
Sum of electronic and zero-point Energies -1472.162899 Eh
Sum of electronic and thermal Energies -1472.141388 Eh
Sum of electronic and thermal Enthalpies -1472.140443 Eh
Sum of electronic and thermal Free Energies -1472.218655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1514 -0.9278 -0.6664 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0503 -143.1393 -147.3131 2.5872 3.1136 -2.3041

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