GENERAL INFO

Title: 000167463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Br 2 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: -1006.77514496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0517 -2.3252 0.8048 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9720 -149.9239 -165.7698 6.6623 2.0326 4.2300

JOB |

Energies

Energy Value Units
SCF Done: -1006.77501700 Eh
Zero-point correction 0.397766 Eh
Thermal correction to Energy 0.423130 Eh
Thermal correction to Enthalpy 0.424074 Eh
Thermal correction to Gibbs Free Energy 0.337443 Eh
Sum of electronic and zero-point Energies -1006.377251 Eh
Sum of electronic and thermal Energies -1006.351887 Eh
Sum of electronic and thermal Enthalpies -1006.350943 Eh
Sum of electronic and thermal Free Energies -1006.437574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4298 -0.9121 1.1226 5.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1158 -148.5550 -164.0472 -0.8087 2.7016 6.2113

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