GENERAL INFO

Title: 000027839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1432.52491032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4326 7.7821 -0.2145 7.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1920 -129.2383 -137.8638 10.5059 0.1432 -6.4642

JOB |

Energies

Energy Value Units
SCF Done: -1432.52496481 Eh
Zero-point correction 0.266919 Eh
Thermal correction to Energy 0.287722 Eh
Thermal correction to Enthalpy 0.288666 Eh
Thermal correction to Gibbs Free Energy 0.213393 Eh
Sum of electronic and zero-point Energies -1432.258046 Eh
Sum of electronic and thermal Energies -1432.237243 Eh
Sum of electronic and thermal Enthalpies -1432.236298 Eh
Sum of electronic and thermal Free Energies -1432.311572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0290 7.5277 -0.1023 7.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2256 -122.3670 -138.0478 11.0231 2.0889 -5.1033

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