GENERAL INFO

Title: 000073989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 10 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: -1096.39420468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.5820 -0.0046 1.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3429 -181.9897 -182.8466 28.8323 0.0100 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1096.39414817 Eh
Zero-point correction 0.260869 Eh
Thermal correction to Energy 0.280006 Eh
Thermal correction to Enthalpy 0.280950 Eh
Thermal correction to Gibbs Free Energy 0.212710 Eh
Sum of electronic and zero-point Energies -1096.133279 Eh
Sum of electronic and thermal Energies -1096.114142 Eh
Sum of electronic and thermal Enthalpies -1096.113198 Eh
Sum of electronic and thermal Free Energies -1096.181438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0047 -0.6191 -0.0057 1.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4261 -179.6470 -182.8441 30.7452 0.0656 0.0314

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