GENERAL INFO

Title: 000257722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19BrO4
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: -896.162298328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 1.0648 -3.8571 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2450 -106.9726 -139.0495 -4.5844 2.7354 4.2882

JOB |

Energies

Energy Value Units
SCF Done: -896.162212437 Eh
Zero-point correction 0.310726 Eh
Thermal correction to Energy 0.332693 Eh
Thermal correction to Enthalpy 0.333638 Eh
Thermal correction to Gibbs Free Energy 0.254029 Eh
Sum of electronic and zero-point Energies -895.851487 Eh
Sum of electronic and thermal Energies -895.829519 Eh
Sum of electronic and thermal Enthalpies -895.828575 Eh
Sum of electronic and thermal Free Energies -895.908183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6866 1.5909 1.6926 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4764 -113.4718 -134.4701 9.1993 4.0744 -4.0201

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