GENERAL INFO

Title: 000181073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Br 1 O 3
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: -976.780749831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 -3.3889 -0.7121 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7037 -144.3843 -157.5190 -10.5292 5.5303 0.5945

JOB |

Energies

Energy Value Units
SCF Done: -976.780748362 Eh
Zero-point correction 0.397827 Eh
Thermal correction to Energy 0.421964 Eh
Thermal correction to Enthalpy 0.422909 Eh
Thermal correction to Gibbs Free Energy 0.338087 Eh
Sum of electronic and zero-point Energies -976.382922 Eh
Sum of electronic and thermal Energies -976.358784 Eh
Sum of electronic and thermal Enthalpies -976.357840 Eh
Sum of electronic and thermal Free Energies -976.442661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6957 3.1437 -1.4044 3.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2666 -139.0741 -152.1524 -11.6360 -9.5198 2.1328

Report data Creative Commons License
This HTML file Creative Commons License