GENERAL INFO

Title: 000190542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 1 O 1
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: -549.375732422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -0.6790 0.0000 0.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4222 -86.1855 -95.1726 4.2314 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -549.375740744 Eh
Zero-point correction 0.151078 Eh
Thermal correction to Energy 0.161361 Eh
Thermal correction to Enthalpy 0.162305 Eh
Thermal correction to Gibbs Free Energy 0.114045 Eh
Sum of electronic and zero-point Energies -549.224662 Eh
Sum of electronic and thermal Energies -549.214380 Eh
Sum of electronic and thermal Enthalpies -549.213436 Eh
Sum of electronic and thermal Free Energies -549.261696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4408 0.5382 0.0000 0.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0822 -79.4907 -95.1745 -7.5176 0.0002 0.0006

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