GENERAL INFO

Title: 000191951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 4
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: -1202.62633214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 1.8622 -0.8443 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8732 -170.2556 -142.1745 -16.1461 17.7819 10.1496

JOB |

Energies

Energy Value Units
SCF Done: -1202.62636606 Eh
Zero-point correction 0.417545 Eh
Thermal correction to Energy 0.443591 Eh
Thermal correction to Enthalpy 0.444535 Eh
Thermal correction to Gibbs Free Energy 0.357952 Eh
Sum of electronic and zero-point Energies -1202.208822 Eh
Sum of electronic and thermal Energies -1202.182775 Eh
Sum of electronic and thermal Enthalpies -1202.181831 Eh
Sum of electronic and thermal Free Energies -1202.268414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 2.2857 -1.1631 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6632 -158.4675 -147.3564 16.5156 -7.6837 22.7041

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