GENERAL INFO

Title: 000184345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 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: -704.210339692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1761 -2.2714 0.3897 2.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3109 -120.0884 -110.4680 -9.0859 2.3192 -2.4173

JOB |

Energies

Energy Value Units
SCF Done: -704.210332444 Eh
Zero-point correction 0.231071 Eh
Thermal correction to Energy 0.247235 Eh
Thermal correction to Enthalpy 0.248179 Eh
Thermal correction to Gibbs Free Energy 0.184968 Eh
Sum of electronic and zero-point Energies -703.979262 Eh
Sum of electronic and thermal Energies -703.963098 Eh
Sum of electronic and thermal Enthalpies -703.962154 Eh
Sum of electronic and thermal Free Energies -704.025365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4702 -2.1124 0.2606 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9838 -119.6169 -110.7591 -6.5970 2.3751 -2.8751

Report data Creative Commons License
This HTML file Creative Commons License