GENERAL INFO

Title: 000059896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 2
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: -1016.69997356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1306 -1.2048 -6.4944 6.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6793 -144.3855 -138.1787 -8.4155 11.9240 -2.2577

JOB |

Energies

Energy Value Units
SCF Done: -1016.69991927 Eh
Zero-point correction 0.444748 Eh
Thermal correction to Energy 0.470948 Eh
Thermal correction to Enthalpy 0.471892 Eh
Thermal correction to Gibbs Free Energy 0.383418 Eh
Sum of electronic and zero-point Energies -1016.255171 Eh
Sum of electronic and thermal Energies -1016.228971 Eh
Sum of electronic and thermal Enthalpies -1016.228027 Eh
Sum of electronic and thermal Free Energies -1016.316501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1024 -6.2257 -2.2327 6.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8701 -142.2789 -141.5017 6.8066 12.8191 3.5576

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