GENERAL INFO

Title: 000124647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 O 1
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: -947.411310149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 3.4048 1.0152 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2770 -140.4677 -146.6276 27.6810 5.9352 -0.4333

JOB |

Energies

Energy Value Units
SCF Done: -947.411310875 Eh
Zero-point correction 0.465259 Eh
Thermal correction to Energy 0.491824 Eh
Thermal correction to Enthalpy 0.492768 Eh
Thermal correction to Gibbs Free Energy 0.407280 Eh
Sum of electronic and zero-point Energies -946.946051 Eh
Sum of electronic and thermal Energies -946.919487 Eh
Sum of electronic and thermal Enthalpies -946.918542 Eh
Sum of electronic and thermal Free Energies -947.004031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -3.4354 -0.9061 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3119 -140.5712 -146.6108 -27.9384 -4.9222 -0.7072

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