GENERAL INFO

Title: 000048597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Br 1 N 2 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: -1120.91455889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 3.4503 -2.6799 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4483 -151.8504 -161.9357 0.0148 6.9354 0.0790

JOB |

Energies

Energy Value Units
SCF Done: -1120.91456179 Eh
Zero-point correction 0.359683 Eh
Thermal correction to Energy 0.385403 Eh
Thermal correction to Enthalpy 0.386347 Eh
Thermal correction to Gibbs Free Energy 0.302077 Eh
Sum of electronic and zero-point Energies -1120.554878 Eh
Sum of electronic and thermal Energies -1120.529159 Eh
Sum of electronic and thermal Enthalpies -1120.528215 Eh
Sum of electronic and thermal Free Energies -1120.612485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 2.9888 -2.9580 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1808 -152.1570 -158.4365 2.4767 4.6493 -1.3761

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