GENERAL INFO

Title: 000294655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O5
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: -1220.16273477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0792 2.2686 1.8998 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6775 -147.0736 -142.4200 15.0134 5.3317 -2.7841

JOB |

Energies

Energy Value Units
SCF Done: -1220.16271910 Eh
Zero-point correction 0.361624 Eh
Thermal correction to Energy 0.385791 Eh
Thermal correction to Enthalpy 0.386735 Eh
Thermal correction to Gibbs Free Energy 0.301879 Eh
Sum of electronic and zero-point Energies -1219.801095 Eh
Sum of electronic and thermal Energies -1219.776928 Eh
Sum of electronic and thermal Enthalpies -1219.775984 Eh
Sum of electronic and thermal Free Energies -1219.860840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 -1.7825 1.8051 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6766 -158.8397 -141.2579 -3.9717 -2.5624 4.2775

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