GENERAL INFO

Title: 000232856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19BrO
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: -784.898369449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5588 -2.9284 -0.3449 7.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6257 -121.4317 -130.1702 13.7085 1.8702 1.0815

JOB |

Energies

Energy Value Units
SCF Done: -784.898398332 Eh
Zero-point correction 0.319139 Eh
Thermal correction to Energy 0.337741 Eh
Thermal correction to Enthalpy 0.338685 Eh
Thermal correction to Gibbs Free Energy 0.270453 Eh
Sum of electronic and zero-point Energies -784.579260 Eh
Sum of electronic and thermal Energies -784.560657 Eh
Sum of electronic and thermal Enthalpies -784.559713 Eh
Sum of electronic and thermal Free Energies -784.627945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4454 3.1709 -0.3374 7.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3784 -122.7444 -130.2342 11.8025 -1.2075 -0.7245

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