GENERAL INFO

Title: 000200454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.847133487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 1.9862 0.9034 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8635 -117.7010 -119.9695 -8.6816 -5.0452 2.7865

JOB |

Energies

Energy Value Units
SCF Done: -866.847176457 Eh
Zero-point correction 0.384091 Eh
Thermal correction to Energy 0.404650 Eh
Thermal correction to Enthalpy 0.405594 Eh
Thermal correction to Gibbs Free Energy 0.333678 Eh
Sum of electronic and zero-point Energies -866.463086 Eh
Sum of electronic and thermal Energies -866.442527 Eh
Sum of electronic and thermal Enthalpies -866.441583 Eh
Sum of electronic and thermal Free Energies -866.513498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7394 1.8886 -0.5926 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0539 -115.8693 -120.2114 8.4667 -4.0477 -3.0781

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