GENERAL INFO

Title: 000192824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 Br 1 O 4
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: -1238.62833781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 4.0108 0.0073 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8036 -174.3327 -155.5982 11.3691 0.1070 -0.0729

JOB |

Energies

Energy Value Units
SCF Done: -1238.62827151 Eh
Zero-point correction 0.358011 Eh
Thermal correction to Energy 0.381981 Eh
Thermal correction to Enthalpy 0.382925 Eh
Thermal correction to Gibbs Free Energy 0.300066 Eh
Sum of electronic and zero-point Energies -1238.270261 Eh
Sum of electronic and thermal Energies -1238.246291 Eh
Sum of electronic and thermal Enthalpies -1238.245347 Eh
Sum of electronic and thermal Free Energies -1238.328205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7349 -3.9156 0.0079 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4331 -170.0481 -155.6007 10.4195 -0.1104 0.0647

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