GENERAL INFO

Title: 000112844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 2
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: -942.962834252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2478 1.1676 0.8770 6.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2571 -131.7847 -130.8179 0.9396 -3.1341 2.1445

JOB |

Energies

Energy Value Units
SCF Done: -942.962789687 Eh
Zero-point correction 0.396540 Eh
Thermal correction to Energy 0.418377 Eh
Thermal correction to Enthalpy 0.419321 Eh
Thermal correction to Gibbs Free Energy 0.342494 Eh
Sum of electronic and zero-point Energies -942.566250 Eh
Sum of electronic and thermal Energies -942.544413 Eh
Sum of electronic and thermal Enthalpies -942.543469 Eh
Sum of electronic and thermal Free Energies -942.620296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2008 -1.4837 0.7212 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7627 -131.1514 -131.6113 -1.9786 4.1375 -2.0268

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