GENERAL INFO

Title: 000053273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 Br 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.67127042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 0.6436 0.4386 0.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4498 -183.3327 -205.5198 -14.0158 3.6705 13.8447

JOB |

Energies

Energy Value Units
SCF Done: -1316.67126341 Eh
Zero-point correction 0.473102 Eh
Thermal correction to Energy 0.502861 Eh
Thermal correction to Enthalpy 0.503805 Eh
Thermal correction to Gibbs Free Energy 0.407200 Eh
Sum of electronic and zero-point Energies -1316.198162 Eh
Sum of electronic and thermal Energies -1316.168402 Eh
Sum of electronic and thermal Enthalpies -1316.167458 Eh
Sum of electronic and thermal Free Energies -1316.264064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2426 0.1680 -0.7488 0.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5410 -201.4819 -182.2753 15.0044 -3.8088 -13.8693

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