GENERAL INFO

Title: 000271864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15BrO3
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: -1046.94274913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6539 0.8927 2.7236 4.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8695 -147.4721 -158.8992 -6.6718 13.2342 -7.8571

JOB |

Energies

Energy Value Units
SCF Done: -1046.94273861 Eh
Zero-point correction 0.298038 Eh
Thermal correction to Energy 0.319654 Eh
Thermal correction to Enthalpy 0.320598 Eh
Thermal correction to Gibbs Free Energy 0.242160 Eh
Sum of electronic and zero-point Energies -1046.644701 Eh
Sum of electronic and thermal Energies -1046.623084 Eh
Sum of electronic and thermal Enthalpies -1046.622140 Eh
Sum of electronic and thermal Free Energies -1046.700579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8840 1.3361 2.1664 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8996 -143.3644 -157.6504 -14.9825 -1.8013 -5.8407

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