GENERAL INFO

Title: 000265907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20BrOP
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: -1431.01161431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0003 0.0552 -6.4948 9.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5857 -161.6756 -200.7912 3.8705 -11.2506 -3.4827

JOB |

Energies

Energy Value Units
SCF Done: -1431.01156986 Eh
Zero-point correction 0.373651 Eh
Thermal correction to Energy 0.399641 Eh
Thermal correction to Enthalpy 0.400586 Eh
Thermal correction to Gibbs Free Energy 0.313350 Eh
Sum of electronic and zero-point Energies -1430.637918 Eh
Sum of electronic and thermal Energies -1430.611928 Eh
Sum of electronic and thermal Enthalpies -1430.610984 Eh
Sum of electronic and thermal Free Energies -1430.698220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9901 2.5096 -7.0008 9.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5615 -162.5114 -201.7256 -1.1131 2.7213 9.6299

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