GENERAL INFO

Title: 000277889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13BrO
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: -895.462890091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4994 -1.4557 -1.8544 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8086 -124.8883 -146.9453 -4.7473 1.0270 5.1556

JOB |

Energies

Energy Value Units
SCF Done: -895.462902681 Eh
Zero-point correction 0.269611 Eh
Thermal correction to Energy 0.287500 Eh
Thermal correction to Enthalpy 0.288444 Eh
Thermal correction to Gibbs Free Energy 0.221755 Eh
Sum of electronic and zero-point Energies -895.193292 Eh
Sum of electronic and thermal Energies -895.175403 Eh
Sum of electronic and thermal Enthalpies -895.174459 Eh
Sum of electronic and thermal Free Energies -895.241147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2905 2.0842 -1.6212 4.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0199 -124.1885 -147.8832 -2.7325 -4.3767 0.0397

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