GENERAL INFO

Title: 000042974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -536.686580659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 2.3182 -0.1061 2.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1794 -103.0495 -94.8489 -1.4364 1.3296 -1.1563

JOB |

Energies

Energy Value Units
SCF Done: -536.686379632 Eh
Zero-point correction 0.300462 Eh
Thermal correction to Energy 0.313523 Eh
Thermal correction to Enthalpy 0.314467 Eh
Thermal correction to Gibbs Free Energy 0.260876 Eh
Sum of electronic and zero-point Energies -536.385918 Eh
Sum of electronic and thermal Energies -536.372857 Eh
Sum of electronic and thermal Enthalpies -536.371912 Eh
Sum of electronic and thermal Free Energies -536.425503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 2.0209 0.0972 2.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3558 -98.9448 -94.8420 3.6082 0.8685 1.5978

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