GENERAL INFO

Title: 000188932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 1 N 2 O 4
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: -1006.68357896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8374 -1.7524 3.5345 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9202 -144.1101 -133.1317 -13.1137 7.9234 -4.6521

JOB |

Energies

Energy Value Units
SCF Done: -1006.68358728 Eh
Zero-point correction 0.343574 Eh
Thermal correction to Energy 0.367391 Eh
Thermal correction to Enthalpy 0.368336 Eh
Thermal correction to Gibbs Free Energy 0.286734 Eh
Sum of electronic and zero-point Energies -1006.340013 Eh
Sum of electronic and thermal Energies -1006.316196 Eh
Sum of electronic and thermal Enthalpies -1006.315252 Eh
Sum of electronic and thermal Free Energies -1006.396853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 4.3810 0.7462 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2343 -122.6774 -143.9584 -15.1519 8.0037 1.9028

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