GENERAL INFO

Title: 000236431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO
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: -605.877272203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4998 5.0306 0.0020 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4080 -88.8886 -101.5974 -7.1162 0.0008 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -605.877288745 Eh
Zero-point correction 0.188155 Eh
Thermal correction to Energy 0.200828 Eh
Thermal correction to Enthalpy 0.201772 Eh
Thermal correction to Gibbs Free Energy 0.147307 Eh
Sum of electronic and zero-point Energies -605.689134 Eh
Sum of electronic and thermal Energies -605.676461 Eh
Sum of electronic and thermal Enthalpies -605.675517 Eh
Sum of electronic and thermal Free Energies -605.729982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2925 4.5059 0.0009 5.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3351 -91.8984 -101.5984 11.4653 0.0035 -0.0016

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