GENERAL INFO

Title: 000298978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34N2
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: -966.862202989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 0.4600 -1.4466 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1118 -144.4689 -146.2651 -1.7516 -3.1368 5.3224

JOB |

Energies

Energy Value Units
SCF Done: -966.862064605 Eh
Zero-point correction 0.511919 Eh
Thermal correction to Energy 0.537098 Eh
Thermal correction to Enthalpy 0.538042 Eh
Thermal correction to Gibbs Free Energy 0.457800 Eh
Sum of electronic and zero-point Energies -966.350146 Eh
Sum of electronic and thermal Energies -966.324967 Eh
Sum of electronic and thermal Enthalpies -966.324023 Eh
Sum of electronic and thermal Free Energies -966.404265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7555 0.7379 -1.4100 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5400 -146.2792 -145.0703 -1.7032 -3.4982 5.1029

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