GENERAL INFO

Title: 000182932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -633.835729203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7439 -0.1036 0.1083 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2867 -104.7782 -110.4992 -3.8407 -1.7019 1.6648

JOB |

Energies

Energy Value Units
SCF Done: -633.835737724 Eh
Zero-point correction 0.315840 Eh
Thermal correction to Energy 0.334003 Eh
Thermal correction to Enthalpy 0.334948 Eh
Thermal correction to Gibbs Free Energy 0.266303 Eh
Sum of electronic and zero-point Energies -633.519898 Eh
Sum of electronic and thermal Energies -633.501734 Eh
Sum of electronic and thermal Enthalpies -633.500790 Eh
Sum of electronic and thermal Free Energies -633.569434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7329 -0.2147 -0.1312 1.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7926 -104.1435 -110.5099 2.7500 0.4039 1.6635

Report data Creative Commons License
This HTML file Creative Commons License