GENERAL INFO

Title: 000194117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1108.22979903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 6.8447 0.7614 6.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4166 -162.2009 -161.4547 -6.0215 2.1944 1.7218

JOB |

Energies

Energy Value Units
SCF Done: -1108.22970161 Eh
Zero-point correction 0.429551 Eh
Thermal correction to Energy 0.454267 Eh
Thermal correction to Enthalpy 0.455211 Eh
Thermal correction to Gibbs Free Energy 0.372992 Eh
Sum of electronic and zero-point Energies -1107.800150 Eh
Sum of electronic and thermal Energies -1107.775435 Eh
Sum of electronic and thermal Enthalpies -1107.774491 Eh
Sum of electronic and thermal Free Energies -1107.856710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 6.7694 1.4614 6.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8645 -162.1851 -161.4985 -12.8104 0.4849 1.8265

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