GENERAL INFO

Title: 000244187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N
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: -484.625464819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5863 -0.9719 -0.4224 2.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1620 -72.6247 -76.0400 4.2790 0.4678 0.3280

JOB |

Energies

Energy Value Units
SCF Done: -484.625458682 Eh
Zero-point correction 0.272929 Eh
Thermal correction to Energy 0.287329 Eh
Thermal correction to Enthalpy 0.288273 Eh
Thermal correction to Gibbs Free Energy 0.231889 Eh
Sum of electronic and zero-point Energies -484.352530 Eh
Sum of electronic and thermal Energies -484.338130 Eh
Sum of electronic and thermal Enthalpies -484.337185 Eh
Sum of electronic and thermal Free Energies -484.393570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5697 -1.0466 -0.3370 2.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1332 -72.8969 -76.0110 4.4939 0.2489 0.3511

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