GENERAL INFO

Title: 000285906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrO2
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: -819.572087080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 -1.9028 5.1865 5.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2058 -128.4851 -130.3241 10.9645 -4.8445 6.3548

JOB |

Energies

Energy Value Units
SCF Done: -819.572066157 Eh
Zero-point correction 0.272414 Eh
Thermal correction to Energy 0.289823 Eh
Thermal correction to Enthalpy 0.290767 Eh
Thermal correction to Gibbs Free Energy 0.223811 Eh
Sum of electronic and zero-point Energies -819.299652 Eh
Sum of electronic and thermal Energies -819.282243 Eh
Sum of electronic and thermal Enthalpies -819.281299 Eh
Sum of electronic and thermal Free Energies -819.348255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5042 1.7704 -4.9614 5.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4789 -113.2690 -129.5272 3.4930 -2.5404 3.9068

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