GENERAL INFO

Title: 000180440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 O 1
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: -1040.73367975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2793 3.1170 1.1061 4.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0859 -147.9837 -161.7484 18.4092 -19.4591 7.9441

JOB |

Energies

Energy Value Units
SCF Done: -1040.73352263 Eh
Zero-point correction 0.490653 Eh
Thermal correction to Energy 0.517033 Eh
Thermal correction to Enthalpy 0.517977 Eh
Thermal correction to Gibbs Free Energy 0.435818 Eh
Sum of electronic and zero-point Energies -1040.242870 Eh
Sum of electronic and thermal Energies -1040.216489 Eh
Sum of electronic and thermal Enthalpies -1040.215545 Eh
Sum of electronic and thermal Free Energies -1040.297704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0997 -3.3311 -0.9914 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6619 -150.9947 -163.3413 -18.7915 18.3200 10.2579

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