GENERAL INFO

Title: 000099570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 2
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: -472.310574253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 0.6769 -0.0247 0.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4414 -66.5835 -75.4529 -5.6316 0.2625 -0.2273

JOB |

Energies

Energy Value Units
SCF Done: -472.310574388 Eh
Zero-point correction 0.129544 Eh
Thermal correction to Energy 0.139941 Eh
Thermal correction to Enthalpy 0.140885 Eh
Thermal correction to Gibbs Free Energy 0.092066 Eh
Sum of electronic and zero-point Energies -472.181030 Eh
Sum of electronic and thermal Energies -472.170633 Eh
Sum of electronic and thermal Enthalpies -472.169689 Eh
Sum of electronic and thermal Free Energies -472.218508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4678 -0.6790 0.0046 0.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5619 -66.5416 -75.4546 6.2761 -0.0295 0.0235

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