GENERAL INFO

Title: 000018758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13340
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: -942.923072035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 -0.9555 -0.8263 1.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1349 -121.5043 -133.5970 -9.2690 -2.3254 1.1417

JOB |

Energies

Energy Value Units
SCF Done: -942.923075255 Eh
Zero-point correction 0.399400 Eh
Thermal correction to Energy 0.419879 Eh
Thermal correction to Enthalpy 0.420823 Eh
Thermal correction to Gibbs Free Energy 0.351349 Eh
Sum of electronic and zero-point Energies -942.523676 Eh
Sum of electronic and thermal Energies -942.503196 Eh
Sum of electronic and thermal Enthalpies -942.502252 Eh
Sum of electronic and thermal Free Energies -942.571726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 -0.9650 0.8137 1.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3180 -121.3258 -133.5893 9.3406 -2.2979 -1.0342

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