GENERAL INFO

Title: 000228842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO2
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: -555.589726626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 2.6597 0.9814 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7098 -91.3749 -94.1089 -7.3602 1.6826 0.6578

JOB |

Energies

Energy Value Units
SCF Done: -555.589624076 Eh
Zero-point correction 0.272630 Eh
Thermal correction to Energy 0.289839 Eh
Thermal correction to Enthalpy 0.290783 Eh
Thermal correction to Gibbs Free Energy 0.224170 Eh
Sum of electronic and zero-point Energies -555.316994 Eh
Sum of electronic and thermal Energies -555.299785 Eh
Sum of electronic and thermal Enthalpies -555.298841 Eh
Sum of electronic and thermal Free Energies -555.365454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -2.3881 -1.5192 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7351 -88.2114 -94.1886 7.4761 -1.5505 0.8243

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