GENERAL INFO

Title: 000221303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17BrO2
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: -554.386807005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2462 0.3560 -2.1408 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3152 -93.4869 -91.0932 -2.8820 5.3215 -1.4742

JOB |

Energies

Energy Value Units
SCF Done: -554.386717233 Eh
Zero-point correction 0.255038 Eh
Thermal correction to Energy 0.268326 Eh
Thermal correction to Enthalpy 0.269270 Eh
Thermal correction to Gibbs Free Energy 0.212429 Eh
Sum of electronic and zero-point Energies -554.131679 Eh
Sum of electronic and thermal Energies -554.118392 Eh
Sum of electronic and thermal Enthalpies -554.117447 Eh
Sum of electronic and thermal Free Energies -554.174288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5504 0.7428 1.8183 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8499 -88.2138 -91.9398 4.5374 1.4742 4.0224

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