GENERAL INFO

Title: 000223495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO
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: -629.066062894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0102 2.5567 0.2670 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5855 -95.8438 -100.6409 -1.9173 -0.6029 -3.9585

JOB |

Energies

Energy Value Units
SCF Done: -629.066087218 Eh
Zero-point correction 0.226617 Eh
Thermal correction to Energy 0.241576 Eh
Thermal correction to Enthalpy 0.242521 Eh
Thermal correction to Gibbs Free Energy 0.181885 Eh
Sum of electronic and zero-point Energies -628.839470 Eh
Sum of electronic and thermal Energies -628.824511 Eh
Sum of electronic and thermal Enthalpies -628.823567 Eh
Sum of electronic and thermal Free Energies -628.884202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 -2.6006 -0.3931 2.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2194 -95.2850 -98.4273 -1.9216 0.5657 4.5373

Report data Creative Commons License
This HTML file Creative Commons License