GENERAL INFO

Title: 000265643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H25BrO
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: -1321.21007240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 3.0075 -0.4610 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9818 -201.1371 -212.8423 -2.7957 9.4166 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1321.20998562 Eh
Zero-point correction 0.465927 Eh
Thermal correction to Energy 0.494504 Eh
Thermal correction to Enthalpy 0.495448 Eh
Thermal correction to Gibbs Free Energy 0.404250 Eh
Sum of electronic and zero-point Energies -1320.744059 Eh
Sum of electronic and thermal Energies -1320.715482 Eh
Sum of electronic and thermal Enthalpies -1320.714537 Eh
Sum of electronic and thermal Free Energies -1320.805736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 2.9250 -0.8533 3.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5871 -199.0765 -210.7658 8.0841 8.8016 -2.4188

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