GENERAL INFO

Title: 000221013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7BrO2
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: -700.647655867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9511 0.5850 0.0002 2.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9512 -114.5893 -108.9039 7.0385 0.0013 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -700.647611636 Eh
Zero-point correction 0.166337 Eh
Thermal correction to Energy 0.179256 Eh
Thermal correction to Enthalpy 0.180200 Eh
Thermal correction to Gibbs Free Energy 0.125534 Eh
Sum of electronic and zero-point Energies -700.481275 Eh
Sum of electronic and thermal Energies -700.468356 Eh
Sum of electronic and thermal Enthalpies -700.467412 Eh
Sum of electronic and thermal Free Energies -700.522078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0017 0.3746 -0.0002 2.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6380 -112.7195 -108.9056 -9.2168 0.0016 0.0050

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