GENERAL INFO

Title: 000287207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23BrO2
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: -748.262584452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3904 -0.3363 0.8860 1.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4619 -113.2840 -127.9623 -1.1695 -13.8503 -5.0682

JOB |

Energies

Energy Value Units
SCF Done: -748.262584227 Eh
Zero-point correction 0.350656 Eh
Thermal correction to Energy 0.368180 Eh
Thermal correction to Enthalpy 0.369125 Eh
Thermal correction to Gibbs Free Energy 0.304502 Eh
Sum of electronic and zero-point Energies -747.911928 Eh
Sum of electronic and thermal Energies -747.894404 Eh
Sum of electronic and thermal Enthalpies -747.893460 Eh
Sum of electronic and thermal Free Energies -747.958082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2548 0.1915 0.9743 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4921 -117.7751 -117.0554 -8.2668 -12.4150 -5.4308

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