GENERAL INFO

Title: 000131987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74928
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: -942.834565322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 0.6753 -0.7918 1.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9615 -130.3895 -127.8022 5.2630 -2.8228 -5.8145

JOB |

Energies

Energy Value Units
SCF Done: -942.834559736 Eh
Zero-point correction 0.393000 Eh
Thermal correction to Energy 0.416341 Eh
Thermal correction to Enthalpy 0.417285 Eh
Thermal correction to Gibbs Free Energy 0.338162 Eh
Sum of electronic and zero-point Energies -942.441559 Eh
Sum of electronic and thermal Energies -942.418219 Eh
Sum of electronic and thermal Enthalpies -942.417275 Eh
Sum of electronic and thermal Free Energies -942.496397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 -0.6938 -0.7877 1.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8112 -130.1172 -128.1164 5.1039 3.1455 5.9637

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