GENERAL INFO

Title: 000198780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1200.51345761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8714 3.7718 2.1033 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0930 -131.6508 -143.8302 -4.5751 -3.0960 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -1200.51330868 Eh
Zero-point correction 0.375286 Eh
Thermal correction to Energy 0.400823 Eh
Thermal correction to Enthalpy 0.401767 Eh
Thermal correction to Gibbs Free Energy 0.320837 Eh
Sum of electronic and zero-point Energies -1200.138022 Eh
Sum of electronic and thermal Energies -1200.112486 Eh
Sum of electronic and thermal Enthalpies -1200.111542 Eh
Sum of electronic and thermal Free Energies -1200.192471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 -3.9508 1.7995 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2471 -131.3231 -144.3651 -4.8306 2.2656 1.2376

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