GENERAL INFO

Title: 000063928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Br 1 N 3 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: -1211.59232116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3543 0.9082 -0.1217 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3376 -152.5712 -165.4053 -19.0024 -12.4295 0.8534

JOB |

Energies

Energy Value Units
SCF Done: -1211.59236408 Eh
Zero-point correction 0.324515 Eh
Thermal correction to Energy 0.348782 Eh
Thermal correction to Enthalpy 0.349726 Eh
Thermal correction to Gibbs Free Energy 0.265124 Eh
Sum of electronic and zero-point Energies -1211.267849 Eh
Sum of electronic and thermal Energies -1211.243582 Eh
Sum of electronic and thermal Enthalpies -1211.242638 Eh
Sum of electronic and thermal Free Energies -1211.327240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4101 0.4162 0.2656 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3089 -156.0578 -165.9974 22.2255 -11.8926 1.0166

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