GENERAL INFO

Title: 000202910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1
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: -867.795207784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 -2.2120 0.7739 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8030 -124.2364 -121.7485 2.7689 -4.9920 -1.9163

JOB |

Energies

Energy Value Units
SCF Done: -867.795190404 Eh
Zero-point correction 0.392054 Eh
Thermal correction to Energy 0.413717 Eh
Thermal correction to Enthalpy 0.414661 Eh
Thermal correction to Gibbs Free Energy 0.339091 Eh
Sum of electronic and zero-point Energies -867.403136 Eh
Sum of electronic and thermal Energies -867.381474 Eh
Sum of electronic and thermal Enthalpies -867.380529 Eh
Sum of electronic and thermal Free Energies -867.456099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7686 2.2144 -0.6393 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6400 -123.4401 -122.2673 -2.9490 4.4377 -2.3369

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