GENERAL INFO

Title: 000127217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 2 N 1 O 3
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: -883.117847479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 7.8938 -2.0489 8.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0389 -131.9159 -145.5457 0.1661 0.1574 -1.6750

JOB |

Energies

Energy Value Units
SCF Done: -883.117849709 Eh
Zero-point correction 0.204557 Eh
Thermal correction to Energy 0.222699 Eh
Thermal correction to Enthalpy 0.223644 Eh
Thermal correction to Gibbs Free Energy 0.154234 Eh
Sum of electronic and zero-point Energies -882.913292 Eh
Sum of electronic and thermal Energies -882.895150 Eh
Sum of electronic and thermal Enthalpies -882.894206 Eh
Sum of electronic and thermal Free Energies -882.963616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 7.9289 -1.9112 8.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0411 -123.9504 -145.3609 0.1005 0.1723 -2.8839

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