GENERAL INFO

Title: 000015416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Br 1 N 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: -461.732706793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6345 1.8352 1.9705 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8888 -88.2002 -92.4961 4.2717 5.0134 -4.3445

JOB |

Energies

Energy Value Units
SCF Done: -461.732691629 Eh
Zero-point correction 0.302334 Eh
Thermal correction to Energy 0.318742 Eh
Thermal correction to Enthalpy 0.319686 Eh
Thermal correction to Gibbs Free Energy 0.258539 Eh
Sum of electronic and zero-point Energies -461.430358 Eh
Sum of electronic and thermal Energies -461.413949 Eh
Sum of electronic and thermal Enthalpies -461.413005 Eh
Sum of electronic and thermal Free Energies -461.474153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5503 1.2123 -0.3438 3.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4522 -87.4997 -86.1452 3.3866 0.0088 -0.9969

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