GENERAL INFO

Title: 000097699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 O 1
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: -665.911162443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1518 2.6121 0.3422 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1137 -103.8256 -114.8216 -3.1600 -0.1728 1.5358

JOB |

Energies

Energy Value Units
SCF Done: -665.911112936 Eh
Zero-point correction 0.210444 Eh
Thermal correction to Energy 0.225292 Eh
Thermal correction to Enthalpy 0.226237 Eh
Thermal correction to Gibbs Free Energy 0.164224 Eh
Sum of electronic and zero-point Energies -665.700669 Eh
Sum of electronic and thermal Energies -665.685821 Eh
Sum of electronic and thermal Enthalpies -665.684876 Eh
Sum of electronic and thermal Free Energies -665.746889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9349 -2.8744 0.0026 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2455 -104.0046 -115.0357 6.8533 -0.0318 0.0283

Report data Creative Commons License
This HTML file Creative Commons License