GENERAL INFO

Title: 000201139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 4
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: -1094.39319153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4911 0.8568 0.9340 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2863 -138.3451 -141.1027 10.7662 -0.7404 8.6686

JOB |

Energies

Energy Value Units
SCF Done: -1094.39313735 Eh
Zero-point correction 0.430149 Eh
Thermal correction to Energy 0.453156 Eh
Thermal correction to Enthalpy 0.454101 Eh
Thermal correction to Gibbs Free Energy 0.381098 Eh
Sum of electronic and zero-point Energies -1093.962988 Eh
Sum of electronic and thermal Energies -1093.939981 Eh
Sum of electronic and thermal Enthalpies -1093.939037 Eh
Sum of electronic and thermal Free Energies -1094.012039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 -0.8205 -0.9866 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8122 -137.9593 -143.3361 -9.1696 -0.4574 9.4164

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