GENERAL INFO

Title: 000047332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Br 2 N 1 O 4
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: -1116.45597168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1665 1.1705 0.9566 1.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5930 -168.4793 -173.9706 4.2740 8.3630 -2.8610

JOB |

Energies

Energy Value Units
SCF Done: -1116.45589989 Eh
Zero-point correction 0.341989 Eh
Thermal correction to Energy 0.367966 Eh
Thermal correction to Enthalpy 0.368910 Eh
Thermal correction to Gibbs Free Energy 0.276411 Eh
Sum of electronic and zero-point Energies -1116.113911 Eh
Sum of electronic and thermal Energies -1116.087934 Eh
Sum of electronic and thermal Enthalpies -1116.086989 Eh
Sum of electronic and thermal Free Energies -1116.179489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 1.2666 -0.6417 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7622 -172.2206 -170.1387 -1.6268 8.8502 5.9341

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