GENERAL INFO

Title: 000184633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1256.68914029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4435 -0.5193 0.2867 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6563 -164.0018 -156.1059 -8.7456 -16.0154 11.8960

JOB |

Energies

Energy Value Units
SCF Done: -1256.68902477 Eh
Zero-point correction 0.413674 Eh
Thermal correction to Energy 0.438366 Eh
Thermal correction to Enthalpy 0.439310 Eh
Thermal correction to Gibbs Free Energy 0.353188 Eh
Sum of electronic and zero-point Energies -1256.275351 Eh
Sum of electronic and thermal Energies -1256.250659 Eh
Sum of electronic and thermal Enthalpies -1256.249715 Eh
Sum of electronic and thermal Free Energies -1256.335837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4402 0.5056 0.3364 2.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0522 -160.8131 -159.8512 -11.1495 14.6302 -12.2721

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