GENERAL INFO

Title: 000183010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 3 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: -574.924387312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 1.0172 0.0003 1.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4679 -109.6993 -123.8126 3.8902 0.0011 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -574.924406880 Eh
Zero-point correction 0.130379 Eh
Thermal correction to Energy 0.143896 Eh
Thermal correction to Enthalpy 0.144840 Eh
Thermal correction to Gibbs Free Energy 0.086874 Eh
Sum of electronic and zero-point Energies -574.794028 Eh
Sum of electronic and thermal Energies -574.780511 Eh
Sum of electronic and thermal Enthalpies -574.779567 Eh
Sum of electronic and thermal Free Energies -574.837533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 1.0588 0.0001 1.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7476 -109.4934 -123.8124 3.5632 0.0003 0.0010

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