GENERAL INFO

Title: 000077262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 2 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: -885.255157479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5488 3.2705 1.0279 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9056 -135.4627 -146.0911 2.6044 -2.5808 -3.7899

JOB |

Energies

Energy Value Units
SCF Done: -885.255170409 Eh
Zero-point correction 0.231862 Eh
Thermal correction to Energy 0.251589 Eh
Thermal correction to Enthalpy 0.252534 Eh
Thermal correction to Gibbs Free Energy 0.179716 Eh
Sum of electronic and zero-point Energies -885.023309 Eh
Sum of electronic and thermal Energies -885.003581 Eh
Sum of electronic and thermal Enthalpies -885.002637 Eh
Sum of electronic and thermal Free Energies -885.075454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1028 2.7982 -1.7332 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3870 -129.5831 -147.3835 -2.0125 -2.7575 0.3108

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