GENERAL INFO

Title: 000057729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35792
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: -1037.71671087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5694 3.8205 0.1201 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5751 -124.3169 -142.1411 5.4720 -4.8411 -3.7643

JOB |

Energies

Energy Value Units
SCF Done: -1037.71671458 Eh
Zero-point correction 0.454156 Eh
Thermal correction to Energy 0.481446 Eh
Thermal correction to Enthalpy 0.482391 Eh
Thermal correction to Gibbs Free Energy 0.390921 Eh
Sum of electronic and zero-point Energies -1037.262558 Eh
Sum of electronic and thermal Energies -1037.235268 Eh
Sum of electronic and thermal Enthalpies -1037.234324 Eh
Sum of electronic and thermal Free Energies -1037.325793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6548 4.4365 -0.7888 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1190 -118.1052 -142.7005 -10.9453 -1.2292 0.1339

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