GENERAL INFO

Title: 000042125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 N 1 O 3
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: -1549.99702555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2452 -1.0706 1.5587 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5441 -144.6535 -162.0860 0.7326 -24.1294 5.4005

JOB |

Energies

Energy Value Units
SCF Done: -1549.99695440 Eh
Zero-point correction 0.336861 Eh
Thermal correction to Energy 0.359313 Eh
Thermal correction to Enthalpy 0.360257 Eh
Thermal correction to Gibbs Free Energy 0.279517 Eh
Sum of electronic and zero-point Energies -1549.660094 Eh
Sum of electronic and thermal Energies -1549.637641 Eh
Sum of electronic and thermal Enthalpies -1549.636697 Eh
Sum of electronic and thermal Free Energies -1549.717437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3653 1.3584 -1.1906 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1368 -157.9145 -145.5691 21.9371 -1.5786 5.9127

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