GENERAL INFO

Title: 000064362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 1 N 1 O 3
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: -1069.02946994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 0.0354 -1.3094 1.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3660 -167.7199 -158.0509 -4.2948 0.2393 -5.8863

JOB |

Energies

Energy Value Units
SCF Done: -1069.02962953 Eh
Zero-point correction 0.402706 Eh
Thermal correction to Energy 0.424989 Eh
Thermal correction to Enthalpy 0.425934 Eh
Thermal correction to Gibbs Free Energy 0.350421 Eh
Sum of electronic and zero-point Energies -1068.626924 Eh
Sum of electronic and thermal Energies -1068.604640 Eh
Sum of electronic and thermal Enthalpies -1068.603696 Eh
Sum of electronic and thermal Free Energies -1068.679209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0454 -0.2275 1.2951 1.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6122 -167.1115 -156.0229 9.6729 0.3105 2.8548

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