GENERAL INFO

Title: 000207060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Br 2 N 2 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: -1131.09076246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3781 2.1910 -3.8121 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8027 -176.7214 -161.5756 1.8721 -4.2985 -11.8369

JOB |

Energies

Energy Value Units
SCF Done: -1131.09074199 Eh
Zero-point correction 0.294301 Eh
Thermal correction to Energy 0.318377 Eh
Thermal correction to Enthalpy 0.319321 Eh
Thermal correction to Gibbs Free Energy 0.233513 Eh
Sum of electronic and zero-point Energies -1130.796441 Eh
Sum of electronic and thermal Energies -1130.772365 Eh
Sum of electronic and thermal Enthalpies -1130.771421 Eh
Sum of electronic and thermal Free Energies -1130.857229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 4.0472 -0.1855 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8740 -153.7207 -183.1679 -11.2071 0.3203 -0.7589

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