GENERAL INFO

Title: 000224955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -942.886651203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6158 -1.7873 -1.7758 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3823 -129.4815 -138.9162 -2.3491 -0.9750 -3.1044

JOB |

Energies

Energy Value Units
SCF Done: -942.886637579 Eh
Zero-point correction 0.394729 Eh
Thermal correction to Energy 0.417247 Eh
Thermal correction to Enthalpy 0.418191 Eh
Thermal correction to Gibbs Free Energy 0.343330 Eh
Sum of electronic and zero-point Energies -942.491909 Eh
Sum of electronic and thermal Energies -942.469391 Eh
Sum of electronic and thermal Enthalpies -942.468447 Eh
Sum of electronic and thermal Free Energies -942.543307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4463 1.9477 -1.7535 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1506 -130.2657 -137.9768 -2.5045 -2.9164 4.3100

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