GENERAL INFO

Title: 000067193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Br 1 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: -1081.23918834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3846 -0.2299 -0.2396 2.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4231 -148.3491 -162.6556 -5.1070 -1.2156 3.9445

JOB |

Energies

Energy Value Units
SCF Done: -1081.23925113 Eh
Zero-point correction 0.305909 Eh
Thermal correction to Energy 0.326601 Eh
Thermal correction to Enthalpy 0.327545 Eh
Thermal correction to Gibbs Free Energy 0.255239 Eh
Sum of electronic and zero-point Energies -1080.933342 Eh
Sum of electronic and thermal Energies -1080.912650 Eh
Sum of electronic and thermal Enthalpies -1080.911706 Eh
Sum of electronic and thermal Free Energies -1080.984012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3976 0.0751 0.2057 2.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8119 -148.9734 -162.7694 2.7147 0.9804 3.5240

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