GENERAL INFO

Title: 000059567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37688
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: -1037.69148056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 2.1783 -1.1561 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8964 -149.8103 -133.8497 15.7297 8.1878 -7.9310

JOB |

Energies

Energy Value Units
SCF Done: -1037.69151855 Eh
Zero-point correction 0.453978 Eh
Thermal correction to Energy 0.481336 Eh
Thermal correction to Enthalpy 0.482280 Eh
Thermal correction to Gibbs Free Energy 0.391464 Eh
Sum of electronic and zero-point Energies -1037.237540 Eh
Sum of electronic and thermal Energies -1037.210183 Eh
Sum of electronic and thermal Enthalpies -1037.209239 Eh
Sum of electronic and thermal Free Energies -1037.300054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 -2.4250 -0.4584 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6520 -144.0897 -139.9781 12.3780 -12.3253 11.5448

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