GENERAL INFO

Title: 000045828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31642
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: -1115.98601224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4716 -3.8626 -0.1707 4.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5575 -161.2455 -155.0462 4.9120 0.4543 -4.1531

JOB |

Energies

Energy Value Units
SCF Done: -1115.98591289 Eh
Zero-point correction 0.502937 Eh
Thermal correction to Energy 0.527272 Eh
Thermal correction to Enthalpy 0.528216 Eh
Thermal correction to Gibbs Free Energy 0.449559 Eh
Sum of electronic and zero-point Energies -1115.482976 Eh
Sum of electronic and thermal Energies -1115.458641 Eh
Sum of electronic and thermal Enthalpies -1115.457697 Eh
Sum of electronic and thermal Free Energies -1115.536353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 3.7720 -0.7677 4.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7707 -159.4082 -156.4107 4.7895 -1.1403 4.9190

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