GENERAL INFO

Title: 000039772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1029.78177547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 0.1383 -2.1508 2.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9928 -158.3987 -151.8493 9.1121 -7.4611 10.5405

JOB |

Energies

Energy Value Units
SCF Done: -1029.78166911 Eh
Zero-point correction 0.376124 Eh
Thermal correction to Energy 0.396781 Eh
Thermal correction to Enthalpy 0.397725 Eh
Thermal correction to Gibbs Free Energy 0.324532 Eh
Sum of electronic and zero-point Energies -1029.405545 Eh
Sum of electronic and thermal Energies -1029.384888 Eh
Sum of electronic and thermal Enthalpies -1029.383944 Eh
Sum of electronic and thermal Free Energies -1029.457137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 -0.8275 1.9502 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1059 -160.8548 -144.8774 -14.5961 4.6760 3.7352

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