GENERAL INFO

Title: 000117272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Br 1 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: -1156.79683636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.8116 -5.7514 6.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4937 -126.9301 -170.0051 -0.6446 -12.3410 -8.4346

JOB |

Energies

Energy Value Units
SCF Done: -1156.79684280 Eh
Zero-point correction 0.256432 Eh
Thermal correction to Energy 0.277259 Eh
Thermal correction to Enthalpy 0.278204 Eh
Thermal correction to Gibbs Free Energy 0.205893 Eh
Sum of electronic and zero-point Energies -1156.540411 Eh
Sum of electronic and thermal Energies -1156.519583 Eh
Sum of electronic and thermal Enthalpies -1156.518639 Eh
Sum of electronic and thermal Free Energies -1156.590949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4822 -1.7877 -5.7391 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3401 -127.1227 -170.4378 4.7348 16.8627 7.0539

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