GENERAL INFO

Title: 000261154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClNO5
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: -1543.32493686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2027 -0.4106 -5.0343 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7067 -137.6436 -151.0789 21.1627 10.3428 9.1112

JOB |

Energies

Energy Value Units
SCF Done: -1543.32491850 Eh
Zero-point correction 0.233223 Eh
Thermal correction to Energy 0.253444 Eh
Thermal correction to Enthalpy 0.254388 Eh
Thermal correction to Gibbs Free Energy 0.182344 Eh
Sum of electronic and zero-point Energies -1543.091695 Eh
Sum of electronic and thermal Energies -1543.071474 Eh
Sum of electronic and thermal Enthalpies -1543.070530 Eh
Sum of electronic and thermal Free Energies -1543.142574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7535 4.8419 -0.6614 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2168 -141.5694 -144.6745 17.0275 15.6914 11.5484

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