GENERAL INFO

Title: 000058464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35353
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: -1037.71092382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3974 0.6709 -1.6784 1.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8439 -130.5567 -139.0466 -3.6853 -7.1961 -1.8083

JOB |

Energies

Energy Value Units
SCF Done: -1037.71092769 Eh
Zero-point correction 0.454971 Eh
Thermal correction to Energy 0.481483 Eh
Thermal correction to Enthalpy 0.482427 Eh
Thermal correction to Gibbs Free Energy 0.393626 Eh
Sum of electronic and zero-point Energies -1037.255957 Eh
Sum of electronic and thermal Energies -1037.229445 Eh
Sum of electronic and thermal Enthalpies -1037.228501 Eh
Sum of electronic and thermal Free Energies -1037.317302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 0.7202 1.6636 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8313 -130.1709 -138.6372 3.4216 -7.3320 0.8780

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