GENERAL INFO

Title: 000004559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -671.843396911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9893 0.2706 1.4598 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7709 -118.4277 -110.8163 1.3453 -1.7114 -2.9861

JOB |

Energies

Energy Value Units
SCF Done: -671.843459922 Eh
Zero-point correction 0.321532 Eh
Thermal correction to Energy 0.338946 Eh
Thermal correction to Enthalpy 0.339890 Eh
Thermal correction to Gibbs Free Energy 0.277525 Eh
Sum of electronic and zero-point Energies -671.521928 Eh
Sum of electronic and thermal Energies -671.504514 Eh
Sum of electronic and thermal Enthalpies -671.503570 Eh
Sum of electronic and thermal Free Energies -671.565935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9932 -0.4809 1.3996 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3303 -117.6276 -111.2588 1.1723 -0.3282 4.0013

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