GENERAL INFO

Title: 000133407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1255.35171556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5622 -7.1089 -1.4144 7.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2407 -152.4621 -153.0151 6.6851 0.4725 -4.9464

JOB |

Energies

Energy Value Units
SCF Done: -1255.35170385 Eh
Zero-point correction 0.388068 Eh
Thermal correction to Energy 0.412968 Eh
Thermal correction to Enthalpy 0.413912 Eh
Thermal correction to Gibbs Free Energy 0.330052 Eh
Sum of electronic and zero-point Energies -1254.963636 Eh
Sum of electronic and thermal Energies -1254.938736 Eh
Sum of electronic and thermal Enthalpies -1254.937792 Eh
Sum of electronic and thermal Free Energies -1255.021652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9785 7.0186 1.3430 7.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2744 -155.2716 -152.9640 -11.5320 -0.1697 -5.2540

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