GENERAL INFO

Title: 000150015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 1 N 4 O 6
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: -1418.44693621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6765 -0.4167 -0.4081 7.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3839 -191.9905 -165.7017 14.1455 3.1302 -3.7209

JOB |

Energies

Energy Value Units
SCF Done: -1418.44693617 Eh
Zero-point correction 0.382130 Eh
Thermal correction to Energy 0.412890 Eh
Thermal correction to Enthalpy 0.413834 Eh
Thermal correction to Gibbs Free Energy 0.314560 Eh
Sum of electronic and zero-point Energies -1418.064806 Eh
Sum of electronic and thermal Energies -1418.034046 Eh
Sum of electronic and thermal Enthalpies -1418.033102 Eh
Sum of electronic and thermal Free Energies -1418.132376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6837 -0.2978 -0.3681 7.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0620 -188.8901 -167.4644 13.4195 -3.6409 7.3327

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