GENERAL INFO

Title: 000041595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.54088301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3417 4.2028 -0.7913 4.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4659 -137.6128 -141.7595 -4.3034 -1.9797 2.0723

JOB |

Energies

Energy Value Units
SCF Done: -1036.54079379 Eh
Zero-point correction 0.436713 Eh
Thermal correction to Energy 0.459996 Eh
Thermal correction to Enthalpy 0.460940 Eh
Thermal correction to Gibbs Free Energy 0.381039 Eh
Sum of electronic and zero-point Energies -1036.104081 Eh
Sum of electronic and thermal Energies -1036.080798 Eh
Sum of electronic and thermal Enthalpies -1036.079853 Eh
Sum of electronic and thermal Free Energies -1036.159755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6501 4.0888 0.8058 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4110 -139.1660 -141.6938 2.5638 -1.3120 -1.6860

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