GENERAL INFO

Title: 000150016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1457.70505164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6275 -0.8367 -0.7118 7.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8299 -197.3213 -172.4345 15.6118 2.8661 2.6376

JOB |

Energies

Energy Value Units
SCF Done: -1457.70503948 Eh
Zero-point correction 0.409544 Eh
Thermal correction to Energy 0.441954 Eh
Thermal correction to Enthalpy 0.442898 Eh
Thermal correction to Gibbs Free Energy 0.341172 Eh
Sum of electronic and zero-point Energies -1457.295495 Eh
Sum of electronic and thermal Energies -1457.263085 Eh
Sum of electronic and thermal Enthalpies -1457.262141 Eh
Sum of electronic and thermal Free Energies -1457.363868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6430 -0.8071 -0.5539 7.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5109 -190.6502 -177.4443 14.5953 -3.5508 9.9299

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