GENERAL INFO

Title: 000179827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 1 N 2 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: -1042.18115707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7687 0.2447 4.2089 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6367 -144.8650 -139.2868 -13.9906 -1.5836 -18.2559

JOB |

Energies

Energy Value Units
SCF Done: -1042.18111801 Eh
Zero-point correction 0.292747 Eh
Thermal correction to Energy 0.313174 Eh
Thermal correction to Enthalpy 0.314118 Eh
Thermal correction to Gibbs Free Energy 0.240027 Eh
Sum of electronic and zero-point Energies -1041.888371 Eh
Sum of electronic and thermal Energies -1041.867944 Eh
Sum of electronic and thermal Enthalpies -1041.867000 Eh
Sum of electronic and thermal Free Energies -1041.941091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 1.9074 3.8365 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8768 -148.4416 -126.3318 -19.5723 3.4307 -7.8297

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