GENERAL INFO

Title: 000221316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrClNO3
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: -1370.04681054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2749 1.4200 0.3020 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8736 -159.2556 -136.4514 -5.3266 -4.0369 -5.1644

JOB |

Energies

Energy Value Units
SCF Done: -1370.04686924 Eh
Zero-point correction 0.253571 Eh
Thermal correction to Energy 0.273975 Eh
Thermal correction to Enthalpy 0.274919 Eh
Thermal correction to Gibbs Free Energy 0.199969 Eh
Sum of electronic and zero-point Energies -1369.793299 Eh
Sum of electronic and thermal Energies -1369.772894 Eh
Sum of electronic and thermal Enthalpies -1369.771950 Eh
Sum of electronic and thermal Free Energies -1369.846901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -1.4580 -0.3199 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9674 -158.7840 -137.0123 -7.4098 0.8636 -7.0118

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