GENERAL INFO

Title: 000178994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 2 N 2 O 2
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: -980.937238411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1288 -1.0874 -2.6494 5.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3129 -160.8249 -143.7132 -4.5424 -19.4216 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -980.937302034 Eh
Zero-point correction 0.297556 Eh
Thermal correction to Energy 0.320312 Eh
Thermal correction to Enthalpy 0.321256 Eh
Thermal correction to Gibbs Free Energy 0.242471 Eh
Sum of electronic and zero-point Energies -980.639746 Eh
Sum of electronic and thermal Energies -980.616990 Eh
Sum of electronic and thermal Enthalpies -980.616046 Eh
Sum of electronic and thermal Free Energies -980.694831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3183 1.3838 2.0737 5.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2585 -134.3220 -161.3143 -8.5327 -3.1267 1.8623

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