GENERAL INFO

Title: 000247906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150915
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: -538.691316626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7370 -2.6589 2.1576 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0885 -83.9786 -78.7946 -28.3101 -2.2753 0.9054

JOB |

Energies

Energy Value Units
SCF Done: -538.691326101 Eh
Zero-point correction 0.267221 Eh
Thermal correction to Energy 0.283065 Eh
Thermal correction to Enthalpy 0.284010 Eh
Thermal correction to Gibbs Free Energy 0.220958 Eh
Sum of electronic and zero-point Energies -538.424105 Eh
Sum of electronic and thermal Energies -538.408261 Eh
Sum of electronic and thermal Enthalpies -538.407316 Eh
Sum of electronic and thermal Free Energies -538.470368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7708 -2.5534 2.2400 4.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3715 -84.9708 -78.9341 -29.0249 -1.6717 1.1129

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