GENERAL INFO

Title: 000135875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 5
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: -1168.32812550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0929 -3.0140 1.5624 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0404 -136.3654 -142.9276 -9.4501 -4.7584 7.4381

JOB |

Energies

Energy Value Units
SCF Done: -1168.32804654 Eh
Zero-point correction 0.407951 Eh
Thermal correction to Energy 0.433928 Eh
Thermal correction to Enthalpy 0.434873 Eh
Thermal correction to Gibbs Free Energy 0.349692 Eh
Sum of electronic and zero-point Energies -1167.920096 Eh
Sum of electronic and thermal Energies -1167.894118 Eh
Sum of electronic and thermal Enthalpies -1167.893174 Eh
Sum of electronic and thermal Free Energies -1167.978355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7666 3.4021 1.1010 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2840 -130.6303 -140.4745 4.0631 -3.9889 -9.1600

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