GENERAL INFO

Title: 000178865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 N 2 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: -1601.92500622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4217 -0.4597 -0.4998 4.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2067 -134.9332 -153.3969 1.0146 -7.5618 13.1244

JOB |

Energies

Energy Value Units
SCF Done: -1601.92493242 Eh
Zero-point correction 0.299336 Eh
Thermal correction to Energy 0.323614 Eh
Thermal correction to Enthalpy 0.324558 Eh
Thermal correction to Gibbs Free Energy 0.241317 Eh
Sum of electronic and zero-point Energies -1601.625597 Eh
Sum of electronic and thermal Energies -1601.601319 Eh
Sum of electronic and thermal Enthalpies -1601.600374 Eh
Sum of electronic and thermal Free Energies -1601.683615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4494 -0.0314 -0.4642 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7916 -131.9341 -156.2407 -0.7208 -9.3049 9.4484

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