GENERAL INFO

Title: 000199375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135132
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: -867.783432297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6898 -1.5777 -0.7495 2.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1351 -125.4954 -120.5072 -4.0715 -0.1298 0.4470

JOB |

Energies

Energy Value Units
SCF Done: -867.783359844 Eh
Zero-point correction 0.391889 Eh
Thermal correction to Energy 0.413201 Eh
Thermal correction to Enthalpy 0.414146 Eh
Thermal correction to Gibbs Free Energy 0.341517 Eh
Sum of electronic and zero-point Energies -867.391470 Eh
Sum of electronic and thermal Energies -867.370158 Eh
Sum of electronic and thermal Enthalpies -867.369214 Eh
Sum of electronic and thermal Free Energies -867.441842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 1.3892 -0.5600 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6662 -126.0799 -120.8871 -2.8673 -0.4476 -1.5051

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