GENERAL INFO

Title: 000060378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45630
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: -1072.17363228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8465 4.4058 -1.8307 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2962 -138.4786 -133.6006 -1.9208 4.6308 -2.0351

JOB |

Energies

Energy Value Units
SCF Done: -1072.17363140 Eh
Zero-point correction 0.393681 Eh
Thermal correction to Energy 0.417411 Eh
Thermal correction to Enthalpy 0.418355 Eh
Thermal correction to Gibbs Free Energy 0.337574 Eh
Sum of electronic and zero-point Energies -1071.779950 Eh
Sum of electronic and thermal Energies -1071.756221 Eh
Sum of electronic and thermal Enthalpies -1071.755276 Eh
Sum of electronic and thermal Free Energies -1071.836057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9440 4.5594 1.2666 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2249 -137.1674 -134.2177 1.3412 4.0695 2.4061

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