GENERAL INFO

Title: 000080848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 2 N 2 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: -824.034879584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 -0.0008 -0.0077 0.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6499 -127.0474 -137.8428 -0.0185 0.0016 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -824.034879583 Eh
Zero-point correction 0.190060 Eh
Thermal correction to Energy 0.206483 Eh
Thermal correction to Enthalpy 0.207427 Eh
Thermal correction to Gibbs Free Energy 0.144879 Eh
Sum of electronic and zero-point Energies -823.844820 Eh
Sum of electronic and thermal Energies -823.828396 Eh
Sum of electronic and thermal Enthalpies -823.827452 Eh
Sum of electronic and thermal Free Energies -823.890001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 0.0008 0.0076 0.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4461 -127.0474 -137.8428 0.0175 -0.0184 0.0098

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