GENERAL INFO

Title: 000063965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 2 Cl 1 N 2 O 3 S 1
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: -1913.34067882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4536 -5.4296 2.3115 8.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6489 -209.4634 -186.6211 -15.0301 -1.6667 -14.2724

JOB |

Energies

Energy Value Units
SCF Done: -1913.34062386 Eh
Zero-point correction 0.291430 Eh
Thermal correction to Energy 0.318869 Eh
Thermal correction to Enthalpy 0.319813 Eh
Thermal correction to Gibbs Free Energy 0.227935 Eh
Sum of electronic and zero-point Energies -1913.049194 Eh
Sum of electronic and thermal Energies -1913.021755 Eh
Sum of electronic and thermal Enthalpies -1913.020811 Eh
Sum of electronic and thermal Free Energies -1913.112689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0360 -4.4319 -2.9137 8.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7435 -211.9857 -181.1978 19.1793 2.7802 7.5432

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