GENERAL INFO

Title: 000054924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34558
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: -1696.70785142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6017 -3.1556 3.5064 5.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4205 -164.6425 -174.8971 -1.4205 12.2135 -3.6595

JOB |

Energies

Energy Value Units
SCF Done: -1696.70771227 Eh
Zero-point correction 0.398448 Eh
Thermal correction to Energy 0.426101 Eh
Thermal correction to Enthalpy 0.427045 Eh
Thermal correction to Gibbs Free Energy 0.337437 Eh
Sum of electronic and zero-point Energies -1696.309264 Eh
Sum of electronic and thermal Energies -1696.281611 Eh
Sum of electronic and thermal Enthalpies -1696.280667 Eh
Sum of electronic and thermal Free Energies -1696.370275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5404 -3.8112 4.1096 8.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7657 -163.1274 -172.9602 11.4105 10.8851 -1.3401

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