GENERAL INFO

Title: 000279566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO4
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: -853.301851833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5355 2.6321 -0.8103 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6380 -124.5001 -124.1152 12.2548 4.4920 -0.1770

JOB |

Energies

Energy Value Units
SCF Done: -853.301875619 Eh
Zero-point correction 0.215418 Eh
Thermal correction to Energy 0.233379 Eh
Thermal correction to Enthalpy 0.234323 Eh
Thermal correction to Gibbs Free Energy 0.166694 Eh
Sum of electronic and zero-point Energies -853.086458 Eh
Sum of electronic and thermal Energies -853.068497 Eh
Sum of electronic and thermal Enthalpies -853.067552 Eh
Sum of electronic and thermal Free Energies -853.135181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 -2.5537 -1.0891 2.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0659 -119.5264 -123.8837 15.3307 -3.2071 0.7108

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