GENERAL INFO

Title: 000188394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -775.325151108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4545 -0.1765 1.6759 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3465 -106.5706 -127.4535 -7.1141 0.7064 -4.6502

JOB |

Energies

Energy Value Units
SCF Done: -775.325224476 Eh
Zero-point correction 0.222806 Eh
Thermal correction to Energy 0.238357 Eh
Thermal correction to Enthalpy 0.239301 Eh
Thermal correction to Gibbs Free Energy 0.177569 Eh
Sum of electronic and zero-point Energies -775.102418 Eh
Sum of electronic and thermal Energies -775.086868 Eh
Sum of electronic and thermal Enthalpies -775.085923 Eh
Sum of electronic and thermal Free Energies -775.147656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6732 0.5341 -1.3674 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5559 -101.4055 -127.8846 1.6239 2.6418 5.3027

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