GENERAL INFO

Title: 000232500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrO4
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: -858.018464203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4763 -0.4264 2.7411 2.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1886 -120.5959 -121.6108 -7.4735 -0.5484 -0.4004

JOB |

Energies

Energy Value Units
SCF Done: -858.018398189 Eh
Zero-point correction 0.305096 Eh
Thermal correction to Energy 0.325660 Eh
Thermal correction to Enthalpy 0.326604 Eh
Thermal correction to Gibbs Free Energy 0.250379 Eh
Sum of electronic and zero-point Energies -857.713302 Eh
Sum of electronic and thermal Energies -857.692739 Eh
Sum of electronic and thermal Enthalpies -857.691794 Eh
Sum of electronic and thermal Free Energies -857.768019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 -0.3015 -2.7981 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0474 -123.0759 -118.9655 6.3618 0.5138 -0.9419

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