GENERAL INFO

Title: 000231528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO
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: -1321.25540012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6389 5.0821 -0.2871 5.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4864 -128.5238 -134.6515 -0.2289 4.3578 -3.5041

JOB |

Energies

Energy Value Units
SCF Done: -1321.25530379 Eh
Zero-point correction 0.274560 Eh
Thermal correction to Energy 0.292797 Eh
Thermal correction to Enthalpy 0.293741 Eh
Thermal correction to Gibbs Free Energy 0.225677 Eh
Sum of electronic and zero-point Energies -1320.980744 Eh
Sum of electronic and thermal Energies -1320.962507 Eh
Sum of electronic and thermal Enthalpies -1320.961563 Eh
Sum of electronic and thermal Free Energies -1321.029627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2432 4.7236 -0.2119 5.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9755 -127.1518 -135.5359 1.6667 3.7512 -3.5247

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