GENERAL INFO

Title: 000169289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Br 1 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.29335750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5559 -4.1866 1.8730 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7247 -180.2660 -152.7983 10.0947 -1.6920 -3.8102

JOB |

Energies

Energy Value Units
SCF Done: -1104.29329333 Eh
Zero-point correction 0.409874 Eh
Thermal correction to Energy 0.435859 Eh
Thermal correction to Enthalpy 0.436804 Eh
Thermal correction to Gibbs Free Energy 0.351112 Eh
Sum of electronic and zero-point Energies -1103.883419 Eh
Sum of electronic and thermal Energies -1103.857434 Eh
Sum of electronic and thermal Enthalpies -1103.856490 Eh
Sum of electronic and thermal Free Energies -1103.942182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5475 -4.1850 0.5552 8.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1122 -167.8073 -164.9958 -18.0594 2.5333 14.4522

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