GENERAL INFO

Title: 000269150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163848
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: -1355.00302505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3517 -6.8254 2.4201 8.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9919 -124.7864 -128.0920 15.5221 1.6121 -3.3078

JOB |

Energies

Energy Value Units
SCF Done: -1355.00302194 Eh
Zero-point correction 0.220867 Eh
Thermal correction to Energy 0.237924 Eh
Thermal correction to Enthalpy 0.238869 Eh
Thermal correction to Gibbs Free Energy 0.174658 Eh
Sum of electronic and zero-point Energies -1354.782155 Eh
Sum of electronic and thermal Energies -1354.765098 Eh
Sum of electronic and thermal Enthalpies -1354.764153 Eh
Sum of electronic and thermal Free Energies -1354.828364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7370 -7.5729 0.2404 8.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6234 -123.6395 -129.3511 -14.9434 7.8800 1.7929

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