GENERAL INFO

Title: 000224425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO3
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: -1354.98909640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 1.3134 -1.3320 1.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6539 -111.4197 -127.7649 -1.4795 3.0376 5.2470

JOB |

Energies

Energy Value Units
SCF Done: -1354.98904487 Eh
Zero-point correction 0.219880 Eh
Thermal correction to Energy 0.236659 Eh
Thermal correction to Enthalpy 0.237603 Eh
Thermal correction to Gibbs Free Energy 0.174422 Eh
Sum of electronic and zero-point Energies -1354.769165 Eh
Sum of electronic and thermal Energies -1354.752386 Eh
Sum of electronic and thermal Enthalpies -1354.751442 Eh
Sum of electronic and thermal Free Energies -1354.814623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.7857 -1.6979 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7860 -110.3218 -128.5552 -0.4867 3.6606 -0.7208

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