GENERAL INFO

Title: 000063963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 2 Cl 1 N 2 O 1 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: -1763.20485375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0697 -0.0044 0.0849 6.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7647 -188.2324 -177.8476 3.3656 -1.2805 2.1577

JOB |

Energies

Energy Value Units
SCF Done: -1763.20490157 Eh
Zero-point correction 0.286238 Eh
Thermal correction to Energy 0.311139 Eh
Thermal correction to Enthalpy 0.312083 Eh
Thermal correction to Gibbs Free Energy 0.225771 Eh
Sum of electronic and zero-point Energies -1762.918663 Eh
Sum of electronic and thermal Energies -1762.893763 Eh
Sum of electronic and thermal Enthalpies -1762.892818 Eh
Sum of electronic and thermal Free Energies -1762.979130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0668 -0.1684 -0.1142 6.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7667 -188.2701 -177.3423 7.2538 1.7876 0.1662

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