GENERAL INFO

Title: 000099677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 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: -643.920939289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -1.0786 0.7772 1.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5607 -96.8621 -103.2237 17.9634 -4.2790 0.8271

JOB |

Energies

Energy Value Units
SCF Done: -643.921000085 Eh
Zero-point correction 0.194607 Eh
Thermal correction to Energy 0.208151 Eh
Thermal correction to Enthalpy 0.209095 Eh
Thermal correction to Gibbs Free Energy 0.152770 Eh
Sum of electronic and zero-point Energies -643.726393 Eh
Sum of electronic and thermal Energies -643.712849 Eh
Sum of electronic and thermal Enthalpies -643.711905 Eh
Sum of electronic and thermal Free Energies -643.768230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0571 1.1068 0.7929 1.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1761 -87.2207 -103.7303 17.0759 3.9104 0.0230

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