GENERAL INFO

Title: 000228853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23BrO2
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: -634.091486656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 2.5292 1.1190 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1632 -104.4455 -106.6932 -10.9468 1.2263 -0.3389

JOB |

Energies

Energy Value Units
SCF Done: -634.091477487 Eh
Zero-point correction 0.328435 Eh
Thermal correction to Energy 0.348411 Eh
Thermal correction to Enthalpy 0.349356 Eh
Thermal correction to Gibbs Free Energy 0.275469 Eh
Sum of electronic and zero-point Energies -633.763042 Eh
Sum of electronic and thermal Energies -633.743066 Eh
Sum of electronic and thermal Enthalpies -633.742122 Eh
Sum of electronic and thermal Free Energies -633.816009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 2.2821 -1.4923 2.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9140 -99.7757 -107.0129 10.1684 0.4699 -0.3443

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