GENERAL INFO

Title: 000280397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.934029928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 0.2641 -1.6261 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3402 -98.3267 -92.6258 -4.6407 -7.3427 -1.8615

JOB |

Energies

Energy Value Units
SCF Done: -625.934034112 Eh
Zero-point correction 0.189862 Eh
Thermal correction to Energy 0.203996 Eh
Thermal correction to Enthalpy 0.204940 Eh
Thermal correction to Gibbs Free Energy 0.145358 Eh
Sum of electronic and zero-point Energies -625.744172 Eh
Sum of electronic and thermal Energies -625.730038 Eh
Sum of electronic and thermal Enthalpies -625.729094 Eh
Sum of electronic and thermal Free Energies -625.788676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -0.7502 1.4854 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9772 -94.4892 -91.1218 12.6570 6.7430 1.7239

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