GENERAL INFO

Title: 000055483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 O 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: -1115.96413394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 1.0340 0.5325 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0997 -143.9515 -160.3309 -8.2086 3.8870 -12.6103

JOB |

Energies

Energy Value Units
SCF Done: -1115.96416547 Eh
Zero-point correction 0.496997 Eh
Thermal correction to Energy 0.525306 Eh
Thermal correction to Enthalpy 0.526250 Eh
Thermal correction to Gibbs Free Energy 0.428292 Eh
Sum of electronic and zero-point Energies -1115.467168 Eh
Sum of electronic and thermal Energies -1115.438860 Eh
Sum of electronic and thermal Enthalpies -1115.437916 Eh
Sum of electronic and thermal Free Energies -1115.535874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 -0.9432 0.6740 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9214 -140.6764 -163.5761 -8.4932 -2.7188 9.7706

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