GENERAL INFO

Title: 000105104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86877
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: -1115.98613559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 2.1578 -0.8563 2.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5015 -143.8979 -148.9303 1.0098 -5.7971 -4.3967

JOB |

Energies

Energy Value Units
SCF Done: -1115.98611385 Eh
Zero-point correction 0.501998 Eh
Thermal correction to Energy 0.527404 Eh
Thermal correction to Enthalpy 0.528348 Eh
Thermal correction to Gibbs Free Energy 0.442783 Eh
Sum of electronic and zero-point Energies -1115.484116 Eh
Sum of electronic and thermal Energies -1115.458710 Eh
Sum of electronic and thermal Enthalpies -1115.457766 Eh
Sum of electronic and thermal Free Energies -1115.543331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 2.1610 0.9058 2.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2271 -145.0536 -148.2844 -4.3305 -5.8946 3.6766

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