GENERAL INFO

Title: 000269936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrO3
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: -661.606892531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0855 -1.2974 -0.2583 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5873 -104.1624 -98.3521 -4.0028 0.1595 4.6288

JOB |

Energies

Energy Value Units
SCF Done: -661.606830211 Eh
Zero-point correction 0.149930 Eh
Thermal correction to Energy 0.163099 Eh
Thermal correction to Enthalpy 0.164044 Eh
Thermal correction to Gibbs Free Energy 0.108284 Eh
Sum of electronic and zero-point Energies -661.456900 Eh
Sum of electronic and thermal Energies -661.443731 Eh
Sum of electronic and thermal Enthalpies -661.442787 Eh
Sum of electronic and thermal Free Energies -661.498547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6495 2.2635 0.0092 4.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8400 -99.3595 -95.9386 10.5538 -0.0191 -0.0264

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