GENERAL INFO

Title: 000099523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1392.08449848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0726 -0.6567 0.8490 3.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5546 -117.4271 -135.1130 2.5866 -5.6452 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -1392.08458309 Eh
Zero-point correction 0.217770 Eh
Thermal correction to Energy 0.235921 Eh
Thermal correction to Enthalpy 0.236865 Eh
Thermal correction to Gibbs Free Energy 0.168438 Eh
Sum of electronic and zero-point Energies -1391.866813 Eh
Sum of electronic and thermal Energies -1391.848662 Eh
Sum of electronic and thermal Enthalpies -1391.847718 Eh
Sum of electronic and thermal Free Energies -1391.916145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 0.3936 -1.0568 3.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6949 -118.2815 -133.8439 -1.7388 7.4480 -3.4418

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