GENERAL INFO

Title: 000292748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNO2
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: -719.079894149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5821 0.6548 0.0870 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6058 -97.3036 -109.9571 0.7034 1.5304 -4.1298

JOB |

Energies

Energy Value Units
SCF Done: -719.079867270 Eh
Zero-point correction 0.198702 Eh
Thermal correction to Energy 0.213190 Eh
Thermal correction to Enthalpy 0.214135 Eh
Thermal correction to Gibbs Free Energy 0.155035 Eh
Sum of electronic and zero-point Energies -718.881165 Eh
Sum of electronic and thermal Energies -718.866677 Eh
Sum of electronic and thermal Enthalpies -718.865733 Eh
Sum of electronic and thermal Free Energies -718.924833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 0.7738 0.1427 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9560 -96.6005 -110.6986 0.4037 1.3462 -2.7132

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