GENERAL INFO

Title: 000296780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrO
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: -745.629162414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2290 1.1934 3.2287 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6562 -125.2914 -120.5021 -10.0608 -7.1843 -11.9187

JOB |

Energies

Energy Value Units
SCF Done: -745.629137841 Eh
Zero-point correction 0.290175 Eh
Thermal correction to Energy 0.307862 Eh
Thermal correction to Enthalpy 0.308807 Eh
Thermal correction to Gibbs Free Energy 0.240814 Eh
Sum of electronic and zero-point Energies -745.338963 Eh
Sum of electronic and thermal Energies -745.321275 Eh
Sum of electronic and thermal Enthalpies -745.320331 Eh
Sum of electronic and thermal Free Energies -745.388324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5034 0.7835 2.9730 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4313 -122.5944 -116.9548 -11.9256 -5.6979 -8.0772

Report data Creative Commons License
This HTML file Creative Commons License