GENERAL INFO

Title: 000102858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -516.335318028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 0.6112 -0.1538 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6652 -76.8107 -90.3970 -4.4737 1.6664 -1.0661

JOB |

Energies

Energy Value Units
SCF Done: -516.335302999 Eh
Zero-point correction 0.245747 Eh
Thermal correction to Energy 0.261162 Eh
Thermal correction to Enthalpy 0.262106 Eh
Thermal correction to Gibbs Free Energy 0.198947 Eh
Sum of electronic and zero-point Energies -516.089556 Eh
Sum of electronic and thermal Energies -516.074141 Eh
Sum of electronic and thermal Enthalpies -516.073197 Eh
Sum of electronic and thermal Free Energies -516.136356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 0.2257 -0.5731 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5298 -80.4294 -86.6879 -1.3016 3.2727 -6.6908

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