GENERAL INFO

Title: 000295610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2
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: -579.116292242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 1.0677 0.5968 1.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7047 -93.0790 -84.3447 -5.8694 -0.6182 -1.3190

JOB |

Energies

Energy Value Units
SCF Done: -579.116327607 Eh
Zero-point correction 0.324228 Eh
Thermal correction to Energy 0.338354 Eh
Thermal correction to Enthalpy 0.339298 Eh
Thermal correction to Gibbs Free Energy 0.283768 Eh
Sum of electronic and zero-point Energies -578.792100 Eh
Sum of electronic and thermal Energies -578.777974 Eh
Sum of electronic and thermal Enthalpies -578.777030 Eh
Sum of electronic and thermal Free Energies -578.832559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 -1.1185 0.5499 1.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7059 -92.0624 -84.3138 -6.2753 0.6044 1.1960

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