GENERAL INFO

Title: 000059198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37907
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: -1072.20349757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7449 -0.5718 1.1126 2.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0238 -117.3525 -157.1804 10.6160 -1.4885 3.8135

JOB |

Energies

Energy Value Units
SCF Done: -1072.20345309 Eh
Zero-point correction 0.396987 Eh
Thermal correction to Energy 0.420756 Eh
Thermal correction to Enthalpy 0.421700 Eh
Thermal correction to Gibbs Free Energy 0.340980 Eh
Sum of electronic and zero-point Energies -1071.806466 Eh
Sum of electronic and thermal Energies -1071.782697 Eh
Sum of electronic and thermal Enthalpies -1071.781753 Eh
Sum of electronic and thermal Free Energies -1071.862473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 0.4137 -0.9928 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2928 -134.5277 -148.1430 -10.4011 -5.4674 15.0704

Report data Creative Commons License
This HTML file Creative Commons License