GENERAL INFO

Title: 000207802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Br 1 N 4 O 1
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: -1233.07912360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 3.5819 2.6429 5.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5055 -173.9755 -183.6057 4.7602 -1.3588 1.1654

JOB |

Energies

Energy Value Units
SCF Done: -1233.07915733 Eh
Zero-point correction 0.392757 Eh
Thermal correction to Energy 0.419693 Eh
Thermal correction to Enthalpy 0.420638 Eh
Thermal correction to Gibbs Free Energy 0.329567 Eh
Sum of electronic and zero-point Energies -1232.686400 Eh
Sum of electronic and thermal Energies -1232.659464 Eh
Sum of electronic and thermal Enthalpies -1232.658520 Eh
Sum of electronic and thermal Free Energies -1232.749590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9219 4.5964 -0.8197 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1633 -172.3345 -182.2065 -4.7202 -3.8125 1.9723

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