GENERAL INFO

Title: 000187227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 1 O 1
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: -782.516029732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9400 3.7360 0.7575 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6586 -120.7127 -128.0611 -15.4444 -3.0024 1.7888

JOB |

Energies

Energy Value Units
SCF Done: -782.515934790 Eh
Zero-point correction 0.276730 Eh
Thermal correction to Energy 0.292928 Eh
Thermal correction to Enthalpy 0.293872 Eh
Thermal correction to Gibbs Free Energy 0.232293 Eh
Sum of electronic and zero-point Energies -782.239205 Eh
Sum of electronic and thermal Energies -782.223007 Eh
Sum of electronic and thermal Enthalpies -782.222063 Eh
Sum of electronic and thermal Free Energies -782.283642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4678 3.4522 0.5411 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0084 -115.1222 -128.0139 -10.2166 -1.4786 2.4855

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