GENERAL INFO

Title: 000047769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1122.06332138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0254 5.1200 0.8233 6.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9484 -170.3317 -153.9521 8.7439 -3.3645 -1.5967

JOB |

Energies

Energy Value Units
SCF Done: -1122.06338028 Eh
Zero-point correction 0.383662 Eh
Thermal correction to Energy 0.408781 Eh
Thermal correction to Enthalpy 0.409725 Eh
Thermal correction to Gibbs Free Energy 0.325411 Eh
Sum of electronic and zero-point Energies -1121.679718 Eh
Sum of electronic and thermal Energies -1121.654599 Eh
Sum of electronic and thermal Enthalpies -1121.653655 Eh
Sum of electronic and thermal Free Energies -1121.737969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8016 -4.5988 -0.6627 6.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7976 -167.6156 -153.7874 -6.0729 4.1309 -0.7869

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