GENERAL INFO

Title: 000064561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -930.020780724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 1.0135 0.5525 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8476 -142.4178 -141.1180 0.8209 0.5676 -1.0234

JOB |

Energies

Energy Value Units
SCF Done: -930.020611029 Eh
Zero-point correction 0.537020 Eh
Thermal correction to Energy 0.556909 Eh
Thermal correction to Enthalpy 0.557853 Eh
Thermal correction to Gibbs Free Energy 0.488242 Eh
Sum of electronic and zero-point Energies -929.483591 Eh
Sum of electronic and thermal Energies -929.463702 Eh
Sum of electronic and thermal Enthalpies -929.462758 Eh
Sum of electronic and thermal Free Energies -929.532369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7329 -0.7583 -0.8672 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9172 -141.7346 -141.7886 0.6927 0.6269 -1.2021

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