GENERAL INFO

Title: 000292245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.878254785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9283 -2.2447 -1.1347 3.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3854 -125.6709 -123.0844 2.4074 2.4732 1.6331

JOB |

Energies

Energy Value Units
SCF Done: -904.878275524 Eh
Zero-point correction 0.394864 Eh
Thermal correction to Energy 0.413465 Eh
Thermal correction to Enthalpy 0.414409 Eh
Thermal correction to Gibbs Free Energy 0.349986 Eh
Sum of electronic and zero-point Energies -904.483412 Eh
Sum of electronic and thermal Energies -904.464810 Eh
Sum of electronic and thermal Enthalpies -904.463866 Eh
Sum of electronic and thermal Free Energies -904.528289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7381 2.4434 1.1963 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0536 -125.1872 -123.8702 -2.6048 -2.7967 1.4531

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