GENERAL INFO

Title: 000063589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 Br 2 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: -1166.27611009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1379 0.1601 1.3227 1.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7385 -167.7532 -195.2652 -10.2012 3.0289 -4.2521

JOB |

Energies

Energy Value Units
SCF Done: -1166.27614692 Eh
Zero-point correction 0.307736 Eh
Thermal correction to Energy 0.331892 Eh
Thermal correction to Enthalpy 0.332836 Eh
Thermal correction to Gibbs Free Energy 0.249533 Eh
Sum of electronic and zero-point Energies -1165.968411 Eh
Sum of electronic and thermal Energies -1165.944255 Eh
Sum of electronic and thermal Enthalpies -1165.943311 Eh
Sum of electronic and thermal Free Energies -1166.026614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1068 -0.7794 -1.1123 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2826 -178.4561 -183.1614 3.9666 -7.7527 -15.0273

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