GENERAL INFO

Title: 000006219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 N 1 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: -948.944450617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3571 -1.3401 0.7604 1.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3588 -137.3755 -140.2323 0.9546 0.4607 1.0432

JOB |

Energies

Energy Value Units
SCF Done: -948.944344794 Eh
Zero-point correction 0.511182 Eh
Thermal correction to Energy 0.535704 Eh
Thermal correction to Enthalpy 0.536648 Eh
Thermal correction to Gibbs Free Energy 0.454071 Eh
Sum of electronic and zero-point Energies -948.433163 Eh
Sum of electronic and thermal Energies -948.408640 Eh
Sum of electronic and thermal Enthalpies -948.407696 Eh
Sum of electronic and thermal Free Energies -948.490274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 1.1913 0.9939 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2566 -137.0964 -140.4246 0.4269 -0.3146 -0.3577

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