GENERAL INFO

Title: 000063960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 2 N 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1202.33051825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6448 -2.2073 1.3951 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8572 -173.8570 -186.7747 25.3435 -2.5454 4.9670

JOB |

Energies

Energy Value Units
SCF Done: -1202.33044349 Eh
Zero-point correction 0.296029 Eh
Thermal correction to Energy 0.321177 Eh
Thermal correction to Enthalpy 0.322121 Eh
Thermal correction to Gibbs Free Energy 0.235934 Eh
Sum of electronic and zero-point Energies -1202.034415 Eh
Sum of electronic and thermal Energies -1202.009266 Eh
Sum of electronic and thermal Enthalpies -1202.008322 Eh
Sum of electronic and thermal Free Energies -1202.094510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1555 2.9635 -0.6196 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9870 -168.1448 -183.0229 -26.6314 -2.4438 10.1403

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