GENERAL INFO

Title: 000182384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 Br 1 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: -854.074043516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 1.6200 0.0286 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4108 -130.6300 -133.3377 -0.3637 -0.2956 0.1251

JOB |

Energies

Energy Value Units
SCF Done: -854.073974747 Eh
Zero-point correction 0.212519 Eh
Thermal correction to Energy 0.228174 Eh
Thermal correction to Enthalpy 0.229118 Eh
Thermal correction to Gibbs Free Energy 0.167999 Eh
Sum of electronic and zero-point Energies -853.861456 Eh
Sum of electronic and thermal Energies -853.845801 Eh
Sum of electronic and thermal Enthalpies -853.844857 Eh
Sum of electronic and thermal Free Energies -853.905976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3906 1.4671 -0.0010 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1261 -129.9854 -133.3403 0.9332 0.0238 0.0239

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