GENERAL INFO

Title: 000223387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2
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: -538.710598839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 -3.1319 0.2316 3.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5871 -79.5031 -81.5832 9.1951 -0.9555 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -538.710611648 Eh
Zero-point correction 0.270352 Eh
Thermal correction to Energy 0.284589 Eh
Thermal correction to Enthalpy 0.285533 Eh
Thermal correction to Gibbs Free Energy 0.226721 Eh
Sum of electronic and zero-point Energies -538.440260 Eh
Sum of electronic and thermal Energies -538.426023 Eh
Sum of electronic and thermal Enthalpies -538.425079 Eh
Sum of electronic and thermal Free Energies -538.483891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0826 3.0990 0.4867 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7730 -79.7546 -81.4100 -10.0585 -1.2976 0.5538

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