GENERAL INFO

Title: 000262318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13BrO2
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: -894.501963237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3302 -0.1389 -1.9049 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2395 -140.4144 -127.2382 -0.3164 -5.6811 5.9222

JOB |

Energies

Energy Value Units
SCF Done: -894.501947073 Eh
Zero-point correction 0.260702 Eh
Thermal correction to Energy 0.279143 Eh
Thermal correction to Enthalpy 0.280087 Eh
Thermal correction to Gibbs Free Energy 0.209929 Eh
Sum of electronic and zero-point Energies -894.241245 Eh
Sum of electronic and thermal Energies -894.222804 Eh
Sum of electronic and thermal Enthalpies -894.221860 Eh
Sum of electronic and thermal Free Energies -894.292019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2967 1.9396 0.3342 3.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1222 -124.9364 -142.3413 8.1804 1.4939 -2.3798

Report data Creative Commons License
This HTML file Creative Commons License