GENERAL INFO

Title: 000228416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142356
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: -781.494981264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2951 -2.5699 0.5206 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6520 -119.4184 -122.2175 8.1076 -2.2416 -4.8731

JOB |

Energies

Energy Value Units
SCF Done: -781.494894030 Eh
Zero-point correction 0.267113 Eh
Thermal correction to Energy 0.283627 Eh
Thermal correction to Enthalpy 0.284571 Eh
Thermal correction to Gibbs Free Energy 0.218891 Eh
Sum of electronic and zero-point Energies -781.227781 Eh
Sum of electronic and thermal Energies -781.211267 Eh
Sum of electronic and thermal Enthalpies -781.210323 Eh
Sum of electronic and thermal Free Energies -781.276003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4184 2.4529 0.5270 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7948 -115.3791 -122.6476 6.0115 1.1150 4.8140

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