GENERAL INFO

Title: 000060709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 3 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: -1657.10220292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1611 0.1295 0.1438 2.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9314 -172.8284 -166.5423 26.1244 -0.5319 -10.7555

JOB |

Energies

Energy Value Units
SCF Done: -1657.10217230 Eh
Zero-point correction 0.315687 Eh
Thermal correction to Energy 0.339371 Eh
Thermal correction to Enthalpy 0.340316 Eh
Thermal correction to Gibbs Free Energy 0.261328 Eh
Sum of electronic and zero-point Energies -1656.786485 Eh
Sum of electronic and thermal Energies -1656.762801 Eh
Sum of electronic and thermal Enthalpies -1656.761857 Eh
Sum of electronic and thermal Free Energies -1656.840844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1638 0.1128 0.1100 2.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1845 -174.5326 -165.3409 26.1903 -2.0585 -10.6343

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