GENERAL INFO

Title: 000161351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2
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: -539.915203033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5639 2.1526 -0.3194 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2948 -83.9453 -76.8105 8.2175 -5.1473 -0.9486

JOB |

Energies

Energy Value Units
SCF Done: -539.915174561 Eh
Zero-point correction 0.292050 Eh
Thermal correction to Energy 0.307203 Eh
Thermal correction to Enthalpy 0.308147 Eh
Thermal correction to Gibbs Free Energy 0.245706 Eh
Sum of electronic and zero-point Energies -539.623124 Eh
Sum of electronic and thermal Energies -539.607972 Eh
Sum of electronic and thermal Enthalpies -539.607028 Eh
Sum of electronic and thermal Free Energies -539.669468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5463 -0.6835 -2.1046 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6394 -78.9095 -82.0273 -0.5708 10.4234 -3.4956

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