GENERAL INFO

Title: 000277068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrO
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: -587.432145501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 4.8987 0.0008 5.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0569 -93.2295 -99.3907 -6.0285 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -587.432184624 Eh
Zero-point correction 0.156314 Eh
Thermal correction to Energy 0.167603 Eh
Thermal correction to Enthalpy 0.168548 Eh
Thermal correction to Gibbs Free Energy 0.117844 Eh
Sum of electronic and zero-point Energies -587.275870 Eh
Sum of electronic and thermal Energies -587.264581 Eh
Sum of electronic and thermal Enthalpies -587.263637 Eh
Sum of electronic and thermal Free Energies -587.314341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0453 4.2364 0.0008 5.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0859 -87.1564 -99.3917 -4.5733 0.0009 -0.0003

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