GENERAL INFO

Title: 000041852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.384147095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -6.6762 0.0055 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
70.3095 -129.3227 -116.7827 0.0971 4.3329 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -966.384149936 Eh
Zero-point correction 0.515217 Eh
Thermal correction to Energy 0.541459 Eh
Thermal correction to Enthalpy 0.542403 Eh
Thermal correction to Gibbs Free Energy 0.454631 Eh
Sum of electronic and zero-point Energies -965.868933 Eh
Sum of electronic and thermal Energies -965.842691 Eh
Sum of electronic and thermal Enthalpies -965.841747 Eh
Sum of electronic and thermal Free Energies -965.929519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.8529 0.0080 7.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
70.2920 -127.5427 -116.7654 -0.0052 4.6980 0.1076

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