GENERAL INFO

Title: 000002440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1459.10040680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5836 2.1310 -2.9450 8.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8752 -199.1724 -178.2077 -2.0076 3.0997 -12.9264

JOB |

Energies

Energy Value Units
SCF Done: -1459.10034723 Eh
Zero-point correction 0.435303 Eh
Thermal correction to Energy 0.466736 Eh
Thermal correction to Enthalpy 0.467680 Eh
Thermal correction to Gibbs Free Energy 0.369265 Eh
Sum of electronic and zero-point Energies -1458.665044 Eh
Sum of electronic and thermal Energies -1458.633611 Eh
Sum of electronic and thermal Enthalpies -1458.632667 Eh
Sum of electronic and thermal Free Energies -1458.731082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9913 -0.8368 -2.4879 8.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5286 -199.1351 -177.0269 7.0500 7.4550 -10.1903

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