GENERAL INFO

Title: 000190586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 5
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: -1100.32227491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 -0.9953 1.4472 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1238 -159.5491 -127.6390 3.2557 4.5547 -5.1407

JOB |

Energies

Energy Value Units
SCF Done: -1100.32213442 Eh
Zero-point correction 0.298712 Eh
Thermal correction to Energy 0.321856 Eh
Thermal correction to Enthalpy 0.322800 Eh
Thermal correction to Gibbs Free Energy 0.241922 Eh
Sum of electronic and zero-point Energies -1100.023423 Eh
Sum of electronic and thermal Energies -1100.000278 Eh
Sum of electronic and thermal Enthalpies -1099.999334 Eh
Sum of electronic and thermal Free Energies -1100.080212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3953 0.7380 -1.0793 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7253 -160.4310 -130.5100 -5.7013 5.0846 -9.6051

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