GENERAL INFO

Title: 000124998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 1 O 3
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: -1510.75618776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6764 1.1616 1.0510 1.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3793 -147.9394 -147.2831 11.9528 20.0898 7.8931

JOB |

Energies

Energy Value Units
SCF Done: -1510.75614135 Eh
Zero-point correction 0.309333 Eh
Thermal correction to Energy 0.330310 Eh
Thermal correction to Enthalpy 0.331254 Eh
Thermal correction to Gibbs Free Energy 0.255264 Eh
Sum of electronic and zero-point Energies -1510.446809 Eh
Sum of electronic and thermal Energies -1510.425832 Eh
Sum of electronic and thermal Enthalpies -1510.424887 Eh
Sum of electronic and thermal Free Energies -1510.500877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 -1.1267 1.0213 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5118 -146.8865 -145.3046 10.0173 -18.2444 -9.3488

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