GENERAL INFO

Title: 000145254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79473
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: -1472.44776595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2242 1.0091 0.4628 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2070 -147.6001 -149.6765 -2.9255 -6.5702 -1.0145

JOB |

Energies

Energy Value Units
SCF Done: -1472.44769438 Eh
Zero-point correction 0.286131 Eh
Thermal correction to Energy 0.306796 Eh
Thermal correction to Enthalpy 0.307740 Eh
Thermal correction to Gibbs Free Energy 0.233194 Eh
Sum of electronic and zero-point Energies -1472.161564 Eh
Sum of electronic and thermal Energies -1472.140898 Eh
Sum of electronic and thermal Enthalpies -1472.139954 Eh
Sum of electronic and thermal Free Energies -1472.214500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3179 -0.7648 -0.4743 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2244 -146.7632 -149.1672 4.3520 7.5263 0.1004

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