GENERAL INFO

Title: 000227091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O4
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: -1218.58413911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0048 -0.0027 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8294 -138.7652 -159.3565 11.8908 -14.0060 1.5042

JOB |

Energies

Energy Value Units
SCF Done: -1218.58402188 Eh
Zero-point correction 0.400376 Eh
Thermal correction to Energy 0.428537 Eh
Thermal correction to Enthalpy 0.429481 Eh
Thermal correction to Gibbs Free Energy 0.337582 Eh
Sum of electronic and zero-point Energies -1218.183646 Eh
Sum of electronic and thermal Energies -1218.155485 Eh
Sum of electronic and thermal Enthalpies -1218.154541 Eh
Sum of electronic and thermal Free Energies -1218.246440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.0030 -0.0044 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6819 -141.8728 -157.3985 4.4927 17.8478 5.3334

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