GENERAL INFO

Title: 000080646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -624.758106142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 -1.0072 0.0556 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1615 -96.2834 -91.3375 -3.0930 0.1332 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -624.758135102 Eh
Zero-point correction 0.166682 Eh
Thermal correction to Energy 0.179503 Eh
Thermal correction to Enthalpy 0.180447 Eh
Thermal correction to Gibbs Free Energy 0.124492 Eh
Sum of electronic and zero-point Energies -624.591453 Eh
Sum of electronic and thermal Energies -624.578632 Eh
Sum of electronic and thermal Enthalpies -624.577688 Eh
Sum of electronic and thermal Free Energies -624.633643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 -1.0361 0.0520 1.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9386 -96.0564 -91.3381 -4.9225 0.1660 -0.1926

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