GENERAL INFO

Title: 000030562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 O 1
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: -712.334245455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0129 2.8909 -1.3741 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3239 -127.2009 -120.3883 -4.9860 2.9904 5.5361

JOB |

Energies

Energy Value Units
SCF Done: -712.334193916 Eh
Zero-point correction 0.371264 Eh
Thermal correction to Energy 0.392229 Eh
Thermal correction to Enthalpy 0.393173 Eh
Thermal correction to Gibbs Free Energy 0.316587 Eh
Sum of electronic and zero-point Energies -711.962930 Eh
Sum of electronic and thermal Energies -711.941965 Eh
Sum of electronic and thermal Enthalpies -711.941021 Eh
Sum of electronic and thermal Free Energies -712.017607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 3.1449 1.1737 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4406 -119.4674 -118.9538 7.5913 3.7715 -2.3568

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