GENERAL INFO

Title: 000003869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -1072.22515562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4480 -6.4931 0.6587 7.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7232 -138.8032 -146.8344 21.7842 -6.5071 6.1308

JOB |

Energies

Energy Value Units
SCF Done: -1072.22503822 Eh
Zero-point correction 0.395844 Eh
Thermal correction to Energy 0.418376 Eh
Thermal correction to Enthalpy 0.419320 Eh
Thermal correction to Gibbs Free Energy 0.343076 Eh
Sum of electronic and zero-point Energies -1071.829194 Eh
Sum of electronic and thermal Energies -1071.806663 Eh
Sum of electronic and thermal Enthalpies -1071.805719 Eh
Sum of electronic and thermal Free Energies -1071.881962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2801 5.8715 -0.1385 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2125 -135.0773 -145.2361 21.0552 4.0697 -6.0405

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