GENERAL INFO

Title: 000245841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrN2O2
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: -850.482250359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0088 -1.8685 1.2846 4.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5283 -128.5229 -123.2120 15.5281 -1.4150 3.0516

JOB |

Energies

Energy Value Units
SCF Done: -850.482237361 Eh
Zero-point correction 0.227493 Eh
Thermal correction to Energy 0.244267 Eh
Thermal correction to Enthalpy 0.245211 Eh
Thermal correction to Gibbs Free Energy 0.180021 Eh
Sum of electronic and zero-point Energies -850.254745 Eh
Sum of electronic and thermal Energies -850.237971 Eh
Sum of electronic and thermal Enthalpies -850.237027 Eh
Sum of electronic and thermal Free Energies -850.302216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3185 0.8276 -1.3696 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7400 -118.4708 -122.3990 -16.3581 -1.5772 3.4210

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