GENERAL INFO

Title: 000052920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -1057.16184918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7772 -1.6614 0.0072 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3757 -149.7565 -155.8433 -0.3357 -5.3702 8.8933

JOB |

Energies

Energy Value Units
SCF Done: -1057.16183252 Eh
Zero-point correction 0.501448 Eh
Thermal correction to Energy 0.526055 Eh
Thermal correction to Enthalpy 0.526999 Eh
Thermal correction to Gibbs Free Energy 0.447579 Eh
Sum of electronic and zero-point Energies -1056.660385 Eh
Sum of electronic and thermal Energies -1056.635777 Eh
Sum of electronic and thermal Enthalpies -1056.634833 Eh
Sum of electronic and thermal Free Energies -1056.714253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 1.6889 -0.0726 1.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3503 -149.0243 -156.5428 1.2578 4.8827 8.7988

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