GENERAL INFO

Title: 000231787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H23BrO
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: -1129.75145753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 0.0553 -1.4551 2.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4380 -164.2258 -169.6889 -6.8659 4.1953 6.4477

JOB |

Energies

Energy Value Units
SCF Done: -1129.75142683 Eh
Zero-point correction 0.413905 Eh
Thermal correction to Energy 0.439363 Eh
Thermal correction to Enthalpy 0.440308 Eh
Thermal correction to Gibbs Free Energy 0.353088 Eh
Sum of electronic and zero-point Energies -1129.337522 Eh
Sum of electronic and thermal Energies -1129.312063 Eh
Sum of electronic and thermal Enthalpies -1129.311119 Eh
Sum of electronic and thermal Free Energies -1129.398339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9293 0.7724 -0.7861 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1219 -171.3242 -160.5706 -1.6860 -4.8436 1.8317

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