GENERAL INFO

Title: 000231744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13BrO3
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: -1007.69307472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7053 -3.3813 -2.8649 6.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2707 -146.5769 -139.2007 -3.7395 6.6030 -8.5997

JOB |

Energies

Energy Value Units
SCF Done: -1007.69311023 Eh
Zero-point correction 0.270325 Eh
Thermal correction to Energy 0.289903 Eh
Thermal correction to Enthalpy 0.290847 Eh
Thermal correction to Gibbs Free Energy 0.219490 Eh
Sum of electronic and zero-point Energies -1007.422785 Eh
Sum of electronic and thermal Energies -1007.403208 Eh
Sum of electronic and thermal Enthalpies -1007.402263 Eh
Sum of electronic and thermal Free Energies -1007.473620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9967 3.0586 -4.0565 6.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3135 -142.5585 -142.3596 -1.4786 -9.7960 8.7934

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