GENERAL INFO

Title: 000190029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Br 2 Cl 2 N 1 O 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: -1886.97621268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 -0.9720 -1.1552 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3047 -213.3262 -181.3555 3.1464 -8.1316 2.8629

JOB |

Energies

Energy Value Units
SCF Done: -1886.97619660 Eh
Zero-point correction 0.339649 Eh
Thermal correction to Energy 0.367624 Eh
Thermal correction to Enthalpy 0.368568 Eh
Thermal correction to Gibbs Free Energy 0.276111 Eh
Sum of electronic and zero-point Energies -1886.636547 Eh
Sum of electronic and thermal Energies -1886.608573 Eh
Sum of electronic and thermal Enthalpies -1886.607629 Eh
Sum of electronic and thermal Free Energies -1886.700086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 -0.8797 -1.1369 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6099 -211.8238 -179.5728 -9.6673 -6.8284 5.4179

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