GENERAL INFO

Title: 000246585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO2
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: -510.336702215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3329 -1.1600 2.3181 4.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4352 -78.3416 -76.3673 -5.7648 9.3207 -5.5553

JOB |

Energies

Energy Value Units
SCF Done: -510.336757559 Eh
Zero-point correction 0.135413 Eh
Thermal correction to Energy 0.146317 Eh
Thermal correction to Enthalpy 0.147261 Eh
Thermal correction to Gibbs Free Energy 0.096349 Eh
Sum of electronic and zero-point Energies -510.201345 Eh
Sum of electronic and thermal Energies -510.190440 Eh
Sum of electronic and thermal Enthalpies -510.189496 Eh
Sum of electronic and thermal Free Energies -510.240409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8304 1.7763 0.0090 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2296 -65.3386 -82.7378 -5.9230 -0.0594 -0.1061

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