GENERAL INFO

Title: 000231995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrClO2
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: -1126.73406504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1236 -1.0164 0.5245 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0466 -111.2379 -120.4640 10.3414 -6.0531 0.9302

JOB |

Energies

Energy Value Units
SCF Done: -1126.73401457 Eh
Zero-point correction 0.233822 Eh
Thermal correction to Energy 0.253182 Eh
Thermal correction to Enthalpy 0.254126 Eh
Thermal correction to Gibbs Free Energy 0.183425 Eh
Sum of electronic and zero-point Energies -1126.500193 Eh
Sum of electronic and thermal Energies -1126.480832 Eh
Sum of electronic and thermal Enthalpies -1126.479888 Eh
Sum of electronic and thermal Free Energies -1126.550590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9173 1.2341 -0.4553 1.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4570 -106.5832 -120.8919 -8.3232 5.6488 0.1769

Report data Creative Commons License
This HTML file Creative Commons License