GENERAL INFO

Title: 000273891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17BrO2
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: -744.657670812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0033 0.9168 -0.7526 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3114 -127.2456 -114.4656 4.6412 0.6429 0.2791

JOB |

Energies

Energy Value Units
SCF Done: -744.657675447 Eh
Zero-point correction 0.282498 Eh
Thermal correction to Energy 0.299893 Eh
Thermal correction to Enthalpy 0.300837 Eh
Thermal correction to Gibbs Free Energy 0.233760 Eh
Sum of electronic and zero-point Energies -744.375178 Eh
Sum of electronic and thermal Energies -744.357782 Eh
Sum of electronic and thermal Enthalpies -744.356838 Eh
Sum of electronic and thermal Free Energies -744.423916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0295 0.7130 0.8905 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6298 -127.3473 -114.6396 -4.5817 -0.8953 -1.4793

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