GENERAL INFO

Title: 000270776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172500
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: -1355.00260841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1732 4.2323 2.3213 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8312 -138.6934 -127.9456 -11.4176 -1.0304 4.3633

JOB |

Energies

Energy Value Units
SCF Done: -1355.00260162 Eh
Zero-point correction 0.220441 Eh
Thermal correction to Energy 0.237815 Eh
Thermal correction to Enthalpy 0.238759 Eh
Thermal correction to Gibbs Free Energy 0.172467 Eh
Sum of electronic and zero-point Energies -1354.782160 Eh
Sum of electronic and thermal Energies -1354.764787 Eh
Sum of electronic and thermal Enthalpies -1354.763843 Eh
Sum of electronic and thermal Free Energies -1354.830134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1305 3.5522 -1.9198 5.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1246 -130.4070 -127.9140 16.5136 1.5980 -6.3471

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