GENERAL INFO

Title: 000104706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 Br 15 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: -1389.14811312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5288 -1.6694 -0.0006 2.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0642 -387.5164 -353.3571 1.2306 -0.0004 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1389.14809122 Eh
Zero-point correction 0.156242 Eh
Thermal correction to Energy 0.202025 Eh
Thermal correction to Enthalpy 0.202969 Eh
Thermal correction to Gibbs Free Energy 0.055595 Eh
Sum of electronic and zero-point Energies -1388.991849 Eh
Sum of electronic and thermal Energies -1388.946067 Eh
Sum of electronic and thermal Enthalpies -1388.945122 Eh
Sum of electronic and thermal Free Energies -1389.092496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4931 0.0001 1.7010 2.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.6641 -353.3564 -388.4038 -0.0005 -1.3923 -0.0033

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