GENERAL INFO

Title: 000151773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Br 1 O 2
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: -555.563167873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4852 -1.0161 2.2057 5.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9985 -92.0418 -89.0395 -0.8551 -2.1189 0.0586

JOB |

Energies

Energy Value Units
SCF Done: -555.563177107 Eh
Zero-point correction 0.275498 Eh
Thermal correction to Energy 0.290820 Eh
Thermal correction to Enthalpy 0.291764 Eh
Thermal correction to Gibbs Free Energy 0.230980 Eh
Sum of electronic and zero-point Energies -555.287679 Eh
Sum of electronic and thermal Energies -555.272357 Eh
Sum of electronic and thermal Enthalpies -555.271413 Eh
Sum of electronic and thermal Free Energies -555.332197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5498 -1.0220 -2.0664 5.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0229 -92.0995 -88.7033 2.0082 1.4615 -0.1272

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