GENERAL INFO

Title: 000132037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 5 O 7
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: -1361.77000939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3037 0.3323 -2.0420 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7001 -199.9296 -229.6096 1.8699 6.2739 -3.7313

JOB |

Energies

Energy Value Units
SCF Done: -1361.77001021 Eh
Zero-point correction 0.288038 Eh
Thermal correction to Energy 0.320954 Eh
Thermal correction to Enthalpy 0.321898 Eh
Thermal correction to Gibbs Free Energy 0.216839 Eh
Sum of electronic and zero-point Energies -1361.481972 Eh
Sum of electronic and thermal Energies -1361.449056 Eh
Sum of electronic and thermal Enthalpies -1361.448112 Eh
Sum of electronic and thermal Free Energies -1361.553171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4342 0.1903 1.9042 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3520 -203.0365 -224.7232 -3.7582 -3.9873 -8.9765

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