GENERAL INFO

Title: 000238388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145574
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: -904.924827818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -1.4784 -0.9308 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0595 -117.6530 -129.7347 -8.2900 -8.7451 -2.6882

JOB |

Energies

Energy Value Units
SCF Done: -904.924831006 Eh
Zero-point correction 0.396064 Eh
Thermal correction to Energy 0.415627 Eh
Thermal correction to Enthalpy 0.416572 Eh
Thermal correction to Gibbs Free Energy 0.350376 Eh
Sum of electronic and zero-point Energies -904.528767 Eh
Sum of electronic and thermal Energies -904.509204 Eh
Sum of electronic and thermal Enthalpies -904.508260 Eh
Sum of electronic and thermal Free Energies -904.574455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 1.4760 -0.9340 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1320 -117.5405 -129.7701 -8.1925 8.6194 2.5997

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