GENERAL INFO

Title: 000043954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 Br 1 Cl 1 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1696.70729198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0693 -2.5694 2.9067 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1441 -159.9182 -174.1279 -8.5967 -13.8791 -7.6109

JOB |

Energies

Energy Value Units
SCF Done: -1696.70712667 Eh
Zero-point correction 0.398169 Eh
Thermal correction to Energy 0.426017 Eh
Thermal correction to Enthalpy 0.426962 Eh
Thermal correction to Gibbs Free Energy 0.336247 Eh
Sum of electronic and zero-point Energies -1696.308958 Eh
Sum of electronic and thermal Energies -1696.281109 Eh
Sum of electronic and thermal Enthalpies -1696.280165 Eh
Sum of electronic and thermal Free Energies -1696.370879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8163 -2.6064 3.4222 6.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4340 -155.7897 -172.3180 -17.3324 -13.2238 -5.1591

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