GENERAL INFO

Title: 000229107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.382604122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5120 0.3086 -3.0738 3.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1756 -114.8291 -114.1715 2.0083 1.7639 6.4930

JOB |

Energies

Energy Value Units
SCF Done: -827.382564297 Eh
Zero-point correction 0.343213 Eh
Thermal correction to Energy 0.362693 Eh
Thermal correction to Enthalpy 0.363638 Eh
Thermal correction to Gibbs Free Energy 0.292385 Eh
Sum of electronic and zero-point Energies -827.039351 Eh
Sum of electronic and thermal Energies -827.019871 Eh
Sum of electronic and thermal Enthalpies -827.018927 Eh
Sum of electronic and thermal Free Energies -827.090180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5239 0.4977 3.0383 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5318 -115.0451 -114.3099 -1.5649 1.7246 -6.1432

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