GENERAL INFO

Title: 000231782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19BrO
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: -1051.27149850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 4.2959 -1.6567 4.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0005 -173.3094 -161.8534 -8.6964 2.6050 -2.3586

JOB |

Energies

Energy Value Units
SCF Done: -1051.27149033 Eh
Zero-point correction 0.359110 Eh
Thermal correction to Energy 0.380839 Eh
Thermal correction to Enthalpy 0.381783 Eh
Thermal correction to Gibbs Free Energy 0.304324 Eh
Sum of electronic and zero-point Energies -1050.912381 Eh
Sum of electronic and thermal Energies -1050.890651 Eh
Sum of electronic and thermal Enthalpies -1050.889707 Eh
Sum of electronic and thermal Free Energies -1050.967166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5043 1.6577 2.5089 4.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1908 -144.5344 -160.8561 2.0810 -0.5275 5.3169

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