GENERAL INFO

Title: 000279500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19BrO2
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: -860.001383201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4737 -2.0851 -1.5072 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7694 -129.5155 -123.6462 -3.5961 -7.0082 0.2308

JOB |

Energies

Energy Value Units
SCF Done: -860.001321548 Eh
Zero-point correction 0.322532 Eh
Thermal correction to Energy 0.341556 Eh
Thermal correction to Enthalpy 0.342500 Eh
Thermal correction to Gibbs Free Energy 0.273668 Eh
Sum of electronic and zero-point Energies -859.678789 Eh
Sum of electronic and thermal Energies -859.659766 Eh
Sum of electronic and thermal Enthalpies -859.658822 Eh
Sum of electronic and thermal Free Energies -859.727653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7133 2.0848 1.4097 2.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8986 -128.8295 -122.3359 1.0207 3.7783 1.2175

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