GENERAL INFO

Title: 000063444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 N 2 O 1
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: -853.838522245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7318 2.7560 -0.0226 4.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3601 -138.8392 -126.4978 -5.1667 -0.4136 0.5492

JOB |

Energies

Energy Value Units
SCF Done: -853.838458094 Eh
Zero-point correction 0.275548 Eh
Thermal correction to Energy 0.295040 Eh
Thermal correction to Enthalpy 0.295984 Eh
Thermal correction to Gibbs Free Energy 0.225326 Eh
Sum of electronic and zero-point Energies -853.562910 Eh
Sum of electronic and thermal Energies -853.543418 Eh
Sum of electronic and thermal Enthalpies -853.542474 Eh
Sum of electronic and thermal Free Energies -853.613132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0940 2.1460 0.3843 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1931 -135.5577 -126.9232 5.2881 0.5207 -2.1253

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