GENERAL INFO

Title: 000011689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 2 O 5
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: -1169.57261522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3261 -2.0290 -5.8189 6.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8181 -149.5091 -183.5644 8.8714 16.1712 0.5473

JOB |

Energies

Energy Value Units
SCF Done: -1169.57256891 Eh
Zero-point correction 0.246360 Eh
Thermal correction to Energy 0.268730 Eh
Thermal correction to Enthalpy 0.269674 Eh
Thermal correction to Gibbs Free Energy 0.192724 Eh
Sum of electronic and zero-point Energies -1169.326209 Eh
Sum of electronic and thermal Energies -1169.303839 Eh
Sum of electronic and thermal Enthalpies -1169.302895 Eh
Sum of electronic and thermal Free Energies -1169.379845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6234 1.9513 -5.7192 6.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6451 -149.6447 -184.2619 10.8047 -21.5733 -0.5215

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