GENERAL INFO

Title: 000060129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 4
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: -1587.11754732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 0.2988 -2.3923 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8500 -171.3281 -149.4736 -2.3094 7.1500 2.0786

JOB |

Energies

Energy Value Units
SCF Done: -1587.11753499 Eh
Zero-point correction 0.333883 Eh
Thermal correction to Energy 0.358634 Eh
Thermal correction to Enthalpy 0.359579 Eh
Thermal correction to Gibbs Free Energy 0.273653 Eh
Sum of electronic and zero-point Energies -1586.783652 Eh
Sum of electronic and thermal Energies -1586.758901 Eh
Sum of electronic and thermal Enthalpies -1586.757956 Eh
Sum of electronic and thermal Free Energies -1586.843882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 0.2633 -2.4022 2.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6296 -171.4231 -149.3390 -1.4242 6.5009 2.1094

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