GENERAL INFO

Title: 000052395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 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: -1091.86910940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7561 -0.5423 0.1597 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3139 -140.5135 -146.6112 17.0960 14.6351 4.3527

JOB |

Energies

Energy Value Units
SCF Done: -1091.86906306 Eh
Zero-point correction 0.447691 Eh
Thermal correction to Energy 0.474104 Eh
Thermal correction to Enthalpy 0.475048 Eh
Thermal correction to Gibbs Free Energy 0.391177 Eh
Sum of electronic and zero-point Energies -1091.421372 Eh
Sum of electronic and thermal Energies -1091.394959 Eh
Sum of electronic and thermal Enthalpies -1091.394015 Eh
Sum of electronic and thermal Free Energies -1091.477886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7470 -0.4693 0.4042 3.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2179 -139.3597 -149.1198 21.6732 2.3401 -0.6452

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