GENERAL INFO

Title: 000293218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrO3
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: -781.738261296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 -1.8307 -0.1309 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4455 -110.3671 -112.7268 6.8092 -4.0182 0.7703

JOB |

Energies

Energy Value Units
SCF Done: -781.738198848 Eh
Zero-point correction 0.274468 Eh
Thermal correction to Energy 0.295448 Eh
Thermal correction to Enthalpy 0.296392 Eh
Thermal correction to Gibbs Free Energy 0.222590 Eh
Sum of electronic and zero-point Energies -781.463731 Eh
Sum of electronic and thermal Energies -781.442751 Eh
Sum of electronic and thermal Enthalpies -781.441807 Eh
Sum of electronic and thermal Free Energies -781.515609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 2.4669 0.1074 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0171 -107.6445 -113.9554 1.2511 6.5903 1.0921

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