GENERAL INFO

Title: 000173476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Br 1 N 3 O 2
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: -1099.57366002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7275 -4.4776 2.1182 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3961 -165.9536 -165.5360 -32.0984 16.2679 4.3185

JOB |

Energies

Energy Value Units
SCF Done: -1099.57366685 Eh
Zero-point correction 0.332679 Eh
Thermal correction to Energy 0.357859 Eh
Thermal correction to Enthalpy 0.358803 Eh
Thermal correction to Gibbs Free Energy 0.276152 Eh
Sum of electronic and zero-point Energies -1099.240988 Eh
Sum of electronic and thermal Energies -1099.215808 Eh
Sum of electronic and thermal Enthalpies -1099.214864 Eh
Sum of electronic and thermal Free Energies -1099.297515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -4.3810 0.2979 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8655 -185.4212 -162.6909 -35.0411 1.6783 4.2539

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