GENERAL INFO

Title: 000198515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 1 N 1 O 10
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: -1441.60311995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 0.4828 -1.2779 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3542 -172.3836 -176.9405 9.9128 -2.1804 -2.1620

JOB |

Energies

Energy Value Units
SCF Done: -1441.60315816 Eh
Zero-point correction 0.376528 Eh
Thermal correction to Energy 0.408511 Eh
Thermal correction to Enthalpy 0.409455 Eh
Thermal correction to Gibbs Free Energy 0.305023 Eh
Sum of electronic and zero-point Energies -1441.226630 Eh
Sum of electronic and thermal Energies -1441.194647 Eh
Sum of electronic and thermal Enthalpies -1441.193703 Eh
Sum of electronic and thermal Free Energies -1441.298136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 -0.9748 1.0569 2.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6057 -180.1437 -173.9122 -5.4808 4.9833 -2.0469

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