GENERAL INFO

Title: 000291303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.818669284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0380 1.9107 -0.9977 2.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8758 -124.5317 -128.1061 -4.4264 -0.7300 1.2369

JOB |

Energies

Energy Value Units
SCF Done: -867.818776411 Eh
Zero-point correction 0.399863 Eh
Thermal correction to Energy 0.417209 Eh
Thermal correction to Enthalpy 0.418153 Eh
Thermal correction to Gibbs Free Energy 0.354821 Eh
Sum of electronic and zero-point Energies -867.418913 Eh
Sum of electronic and thermal Energies -867.401568 Eh
Sum of electronic and thermal Enthalpies -867.400624 Eh
Sum of electronic and thermal Free Energies -867.463955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0433 1.8558 1.0861 2.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0887 -124.5444 -128.3522 4.6005 0.0052 -0.9242

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