GENERAL INFO

Title: 000265844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO2
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: -701.839653373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 2.7624 -2.4918 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8216 -105.3490 -108.4880 -0.1173 0.0455 4.9396

JOB |

Energies

Energy Value Units
SCF Done: -701.839617605 Eh
Zero-point correction 0.187436 Eh
Thermal correction to Energy 0.200465 Eh
Thermal correction to Enthalpy 0.201410 Eh
Thermal correction to Gibbs Free Energy 0.146991 Eh
Sum of electronic and zero-point Energies -701.652181 Eh
Sum of electronic and thermal Energies -701.639152 Eh
Sum of electronic and thermal Enthalpies -701.638208 Eh
Sum of electronic and thermal Free Energies -701.692627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0604 3.4170 1.4699 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8268 -105.1395 -104.4042 0.3096 0.0238 -3.2430

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