GENERAL INFO

Title: 000265894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO2
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: -781.518953494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7943 -2.6262 0.0015 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9936 -129.5876 -121.5255 12.4091 0.0097 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -781.518980407 Eh
Zero-point correction 0.267792 Eh
Thermal correction to Energy 0.284291 Eh
Thermal correction to Enthalpy 0.285235 Eh
Thermal correction to Gibbs Free Energy 0.222121 Eh
Sum of electronic and zero-point Energies -781.251188 Eh
Sum of electronic and thermal Energies -781.234690 Eh
Sum of electronic and thermal Enthalpies -781.233745 Eh
Sum of electronic and thermal Free Energies -781.296860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9809 -2.5620 0.0022 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8139 -128.6345 -121.5252 11.5151 0.0057 -0.0128

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