GENERAL INFO

Title: 000236942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14ClNO2
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: -1510.57277410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1915 0.8703 0.1208 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2282 -134.8453 -157.1280 -10.5859 -5.9693 6.6954

JOB |

Energies

Energy Value Units
SCF Done: -1510.57277654 Eh
Zero-point correction 0.295267 Eh
Thermal correction to Energy 0.316167 Eh
Thermal correction to Enthalpy 0.317111 Eh
Thermal correction to Gibbs Free Energy 0.242895 Eh
Sum of electronic and zero-point Energies -1510.277510 Eh
Sum of electronic and thermal Energies -1510.256609 Eh
Sum of electronic and thermal Enthalpies -1510.255665 Eh
Sum of electronic and thermal Free Energies -1510.329881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 -0.7997 0.1044 1.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9862 -132.0967 -159.3882 -9.4469 4.5613 -2.5439

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