GENERAL INFO

Title: 000039192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 3
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: -1037.73340171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6971 -0.2607 -1.2016 2.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1157 -139.5983 -139.1842 0.8001 -8.6603 -2.6818

JOB |

Energies

Energy Value Units
SCF Done: -1037.73327103 Eh
Zero-point correction 0.454627 Eh
Thermal correction to Energy 0.480480 Eh
Thermal correction to Enthalpy 0.481424 Eh
Thermal correction to Gibbs Free Energy 0.395695 Eh
Sum of electronic and zero-point Energies -1037.278644 Eh
Sum of electronic and thermal Energies -1037.252791 Eh
Sum of electronic and thermal Enthalpies -1037.251847 Eh
Sum of electronic and thermal Free Energies -1037.337576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6190 -0.9076 0.9752 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1695 -137.3772 -142.3433 -6.8016 2.4592 1.3860

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