GENERAL INFO

Title: 000190973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113989
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: -1072.23035719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0979 -3.7827 1.8545 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7983 -150.0257 -136.5149 -12.8079 -5.0513 5.6804

JOB |

Energies

Energy Value Units
SCF Done: -1072.23033265 Eh
Zero-point correction 0.399479 Eh
Thermal correction to Energy 0.421085 Eh
Thermal correction to Enthalpy 0.422029 Eh
Thermal correction to Gibbs Free Energy 0.347190 Eh
Sum of electronic and zero-point Energies -1071.830854 Eh
Sum of electronic and thermal Energies -1071.809248 Eh
Sum of electronic and thermal Enthalpies -1071.808304 Eh
Sum of electronic and thermal Free Energies -1071.883142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4664 3.3847 2.3123 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1018 -145.5866 -138.5957 -14.4941 2.4622 -6.9297

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