GENERAL INFO

Title: 000063182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1802.45710579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0669 -0.5332 -0.0193 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8524 -190.1113 -184.6527 -4.3688 1.3286 -1.4364

JOB |

Energies

Energy Value Units
SCF Done: -1802.45707916 Eh
Zero-point correction 0.313183 Eh
Thermal correction to Energy 0.338635 Eh
Thermal correction to Enthalpy 0.339580 Eh
Thermal correction to Gibbs Free Energy 0.253534 Eh
Sum of electronic and zero-point Energies -1802.143896 Eh
Sum of electronic and thermal Energies -1802.118444 Eh
Sum of electronic and thermal Enthalpies -1802.117500 Eh
Sum of electronic and thermal Free Energies -1802.203545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0880 0.0747 -0.1384 6.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7492 -189.2978 -184.6414 -8.4257 -2.0976 1.7887

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