GENERAL INFO

Title: 000187505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 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: -945.367601728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0030 2.7248 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3544 -142.4574 -164.1888 17.4922 0.0217 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -945.367602058 Eh
Zero-point correction 0.258956 Eh
Thermal correction to Energy 0.278779 Eh
Thermal correction to Enthalpy 0.279724 Eh
Thermal correction to Gibbs Free Energy 0.205182 Eh
Sum of electronic and zero-point Energies -945.108646 Eh
Sum of electronic and thermal Energies -945.088823 Eh
Sum of electronic and thermal Enthalpies -945.087878 Eh
Sum of electronic and thermal Free Energies -945.162420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0002 -2.7247 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2454 -150.5639 -160.3169 -21.9684 -0.0008 -0.0003

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