GENERAL INFO

Title: 000004966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 O 4
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: -699.877950071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2467 0.1530 -0.0934 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4892 -97.2453 -96.6021 -23.0308 1.6424 0.4910

JOB |

Energies

Energy Value Units
SCF Done: -699.877917985 Eh
Zero-point correction 0.170420 Eh
Thermal correction to Energy 0.185210 Eh
Thermal correction to Enthalpy 0.186154 Eh
Thermal correction to Gibbs Free Energy 0.124263 Eh
Sum of electronic and zero-point Energies -699.707498 Eh
Sum of electronic and thermal Energies -699.692708 Eh
Sum of electronic and thermal Enthalpies -699.691764 Eh
Sum of electronic and thermal Free Energies -699.753655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2388 -0.3407 -0.0087 5.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4354 -98.9525 -96.5398 23.2580 -0.0907 0.0461

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