GENERAL INFO

Title: 000230802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO2
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: -1358.34125335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 1.4807 0.1463 2.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0468 -109.0362 -137.9046 4.9590 -0.3553 5.2596

JOB |

Energies

Energy Value Units
SCF Done: -1358.34130516 Eh
Zero-point correction 0.271694 Eh
Thermal correction to Energy 0.290737 Eh
Thermal correction to Enthalpy 0.291681 Eh
Thermal correction to Gibbs Free Energy 0.220956 Eh
Sum of electronic and zero-point Energies -1358.069611 Eh
Sum of electronic and thermal Energies -1358.050568 Eh
Sum of electronic and thermal Enthalpies -1358.049624 Eh
Sum of electronic and thermal Free Energies -1358.120350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 1.6322 0.0873 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5517 -108.0951 -138.6903 -2.7380 -0.5497 -1.9703

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