GENERAL INFO

Title: 000208487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -1021.66956201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0162 -0.1365 0.6826 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2292 -140.2535 -139.5609 4.8341 0.6575 -0.9245

JOB |

Energies

Energy Value Units
SCF Done: -1021.66951703 Eh
Zero-point correction 0.464896 Eh
Thermal correction to Energy 0.491399 Eh
Thermal correction to Enthalpy 0.492343 Eh
Thermal correction to Gibbs Free Energy 0.402356 Eh
Sum of electronic and zero-point Energies -1021.204621 Eh
Sum of electronic and thermal Energies -1021.178118 Eh
Sum of electronic and thermal Enthalpies -1021.177174 Eh
Sum of electronic and thermal Free Energies -1021.267161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9801 -0.7616 -0.3479 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8610 -138.4397 -140.2903 -4.5971 3.8806 0.2098

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