GENERAL INFO

Title: 000087836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 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: -440.954514383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 0.0391 1.8753 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3770 -77.7066 -86.2949 0.1825 9.0976 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -440.954475690 Eh
Zero-point correction 0.227123 Eh
Thermal correction to Energy 0.240109 Eh
Thermal correction to Enthalpy 0.241054 Eh
Thermal correction to Gibbs Free Energy 0.186226 Eh
Sum of electronic and zero-point Energies -440.727353 Eh
Sum of electronic and thermal Energies -440.714366 Eh
Sum of electronic and thermal Enthalpies -440.713422 Eh
Sum of electronic and thermal Free Energies -440.768250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1388 0.0800 -1.5248 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0630 -77.7131 -83.7401 -0.3152 6.2993 0.2151

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