GENERAL INFO

Title: 000198514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119435
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: -1441.60124418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 -0.9758 0.6474 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1387 -187.6650 -159.5970 15.9796 -4.3719 10.2900

JOB |

Energies

Energy Value Units
SCF Done: -1441.60123354 Eh
Zero-point correction 0.376469 Eh
Thermal correction to Energy 0.408461 Eh
Thermal correction to Enthalpy 0.409405 Eh
Thermal correction to Gibbs Free Energy 0.305338 Eh
Sum of electronic and zero-point Energies -1441.224765 Eh
Sum of electronic and thermal Energies -1441.192773 Eh
Sum of electronic and thermal Enthalpies -1441.191828 Eh
Sum of electronic and thermal Free Energies -1441.295895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 0.1284 -1.2204 1.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7349 -158.4138 -185.4247 6.0151 19.0752 -4.3011

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