GENERAL INFO

Title: 000119502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.15933352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4137 0.7420 -0.4135 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2300 -154.5869 -140.9680 11.5317 -1.3891 0.0876

JOB |

Energies

Energy Value Units
SCF Done: -1094.15933498 Eh
Zero-point correction 0.416904 Eh
Thermal correction to Energy 0.438009 Eh
Thermal correction to Enthalpy 0.438953 Eh
Thermal correction to Gibbs Free Energy 0.368247 Eh
Sum of electronic and zero-point Energies -1093.742431 Eh
Sum of electronic and thermal Energies -1093.721326 Eh
Sum of electronic and thermal Enthalpies -1093.720382 Eh
Sum of electronic and thermal Free Energies -1093.791088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4032 -0.7908 -0.4117 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0375 -154.1246 -141.0081 11.6801 1.6019 -0.4088

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