GENERAL INFO

Title: 000133603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1603.21084928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3270 0.2349 -0.1264 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7224 -147.1477 -157.9182 7.1291 -16.1237 0.1196

JOB |

Energies

Energy Value Units
SCF Done: -1603.21077513 Eh
Zero-point correction 0.322857 Eh
Thermal correction to Energy 0.347422 Eh
Thermal correction to Enthalpy 0.348366 Eh
Thermal correction to Gibbs Free Energy 0.265750 Eh
Sum of electronic and zero-point Energies -1602.887918 Eh
Sum of electronic and thermal Energies -1602.863354 Eh
Sum of electronic and thermal Enthalpies -1602.862409 Eh
Sum of electronic and thermal Free Energies -1602.945025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 0.1958 0.2175 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6874 -147.4078 -156.9181 -4.6360 -17.0947 1.4490

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