GENERAL INFO

Title: 000076781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 O 3
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: -778.151377561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4156 -3.7180 -0.8046 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0992 -115.4377 -115.9576 -1.0396 12.5715 6.6059

JOB |

Energies

Energy Value Units
SCF Done: -778.151441365 Eh
Zero-point correction 0.212057 Eh
Thermal correction to Energy 0.228269 Eh
Thermal correction to Enthalpy 0.229214 Eh
Thermal correction to Gibbs Free Energy 0.166504 Eh
Sum of electronic and zero-point Energies -777.939384 Eh
Sum of electronic and thermal Energies -777.923172 Eh
Sum of electronic and thermal Enthalpies -777.922228 Eh
Sum of electronic and thermal Free Energies -777.984937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9093 -3.3689 2.0736 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7335 -120.5121 -112.3217 9.9826 10.7459 -2.4444

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