GENERAL INFO

Title: 000153217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Br 1 N 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: -1292.76071994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5393 3.2062 3.5668 5.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5719 -151.0304 -186.1602 13.2264 0.2407 -0.7489

JOB |

Energies

Energy Value Units
SCF Done: -1292.76068636 Eh
Zero-point correction 0.358025 Eh
Thermal correction to Energy 0.384374 Eh
Thermal correction to Enthalpy 0.385318 Eh
Thermal correction to Gibbs Free Energy 0.296710 Eh
Sum of electronic and zero-point Energies -1292.402662 Eh
Sum of electronic and thermal Energies -1292.376312 Eh
Sum of electronic and thermal Enthalpies -1292.375368 Eh
Sum of electronic and thermal Free Energies -1292.463976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1894 3.3364 -3.0739 5.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8120 -152.6746 -184.7765 -18.4425 1.5319 4.2287

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