GENERAL INFO

Title: 000231780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18Br2O
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: -1064.05010272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 3.2959 -1.3063 3.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2357 -192.1010 -175.2465 3.5485 0.3179 -2.0585

JOB |

Energies

Energy Value Units
SCF Done: -1064.05016186 Eh
Zero-point correction 0.348831 Eh
Thermal correction to Energy 0.372097 Eh
Thermal correction to Enthalpy 0.373041 Eh
Thermal correction to Gibbs Free Energy 0.291032 Eh
Sum of electronic and zero-point Energies -1063.701331 Eh
Sum of electronic and thermal Energies -1063.678065 Eh
Sum of electronic and thermal Enthalpies -1063.677121 Eh
Sum of electronic and thermal Free Energies -1063.759130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 3.1322 -1.8325 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8997 -179.3630 -175.3705 9.8599 -1.7704 -0.6022

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