GENERAL INFO

Title: 000039306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 2
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: -874.831351671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3758 3.7628 -0.5580 6.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8271 -130.5687 -133.5200 17.6020 4.3222 2.2555

JOB |

Energies

Energy Value Units
SCF Done: -874.831304319 Eh
Zero-point correction 0.286686 Eh
Thermal correction to Energy 0.306416 Eh
Thermal correction to Enthalpy 0.307360 Eh
Thermal correction to Gibbs Free Energy 0.237707 Eh
Sum of electronic and zero-point Energies -874.544618 Eh
Sum of electronic and thermal Energies -874.524888 Eh
Sum of electronic and thermal Enthalpies -874.523944 Eh
Sum of electronic and thermal Free Energies -874.593597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0419 -5.1727 -0.5210 6.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7273 -112.8622 -134.3216 -14.3588 -0.3006 0.0405

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