GENERAL INFO

Title: 000047311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30378
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: -1116.45607012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3916 1.3545 -0.8885 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7382 -166.2242 -177.8822 1.3324 -6.7104 2.8861

JOB |

Energies

Energy Value Units
SCF Done: -1116.45603959 Eh
Zero-point correction 0.342127 Eh
Thermal correction to Energy 0.367131 Eh
Thermal correction to Enthalpy 0.368076 Eh
Thermal correction to Gibbs Free Energy 0.279706 Eh
Sum of electronic and zero-point Energies -1116.113912 Eh
Sum of electronic and thermal Energies -1116.088908 Eh
Sum of electronic and thermal Enthalpies -1116.087964 Eh
Sum of electronic and thermal Free Energies -1116.176333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8501 1.4036 -0.2842 1.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6703 -171.5665 -170.7322 0.6696 -7.4766 8.1934

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