GENERAL INFO

Title: 000262369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO2
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: -703.026168092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4370 1.7493 0.3707 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9394 -102.1948 -111.4351 7.6951 1.6578 -2.7004

JOB |

Energies

Energy Value Units
SCF Done: -703.026180644 Eh
Zero-point correction 0.208080 Eh
Thermal correction to Energy 0.222772 Eh
Thermal correction to Enthalpy 0.223716 Eh
Thermal correction to Gibbs Free Energy 0.163514 Eh
Sum of electronic and zero-point Energies -702.818101 Eh
Sum of electronic and thermal Energies -702.803408 Eh
Sum of electronic and thermal Enthalpies -702.802464 Eh
Sum of electronic and thermal Free Energies -702.862667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4111 1.7846 0.3725 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7446 -101.6341 -111.4217 9.8264 2.2539 -2.5358

Report data Creative Commons License
This HTML file Creative Commons License