GENERAL INFO

Title: 000299088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188370
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: -1218.49850306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1158 0.0040 -1.0602 10.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5249 -168.6800 -151.7396 1.3675 -1.4934 -1.7256

JOB |

Energies

Energy Value Units
SCF Done: -1218.49841091 Eh
Zero-point correction 0.406267 Eh
Thermal correction to Energy 0.429838 Eh
Thermal correction to Enthalpy 0.430782 Eh
Thermal correction to Gibbs Free Energy 0.352251 Eh
Sum of electronic and zero-point Energies -1218.092144 Eh
Sum of electronic and thermal Energies -1218.068573 Eh
Sum of electronic and thermal Enthalpies -1218.067629 Eh
Sum of electronic and thermal Free Energies -1218.146160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1503 -0.5152 0.4217 10.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1262 -167.0064 -153.3478 0.5462 1.2583 5.2957

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