GENERAL INFO

Title: 000227089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143479
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: -1218.59356918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.0101 6.0870 6.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0952 -146.8407 -155.2552 -2.8318 0.0233 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1218.59358314 Eh
Zero-point correction 0.399346 Eh
Thermal correction to Energy 0.427510 Eh
Thermal correction to Enthalpy 0.428455 Eh
Thermal correction to Gibbs Free Energy 0.338861 Eh
Sum of electronic and zero-point Energies -1218.194237 Eh
Sum of electronic and thermal Energies -1218.166073 Eh
Sum of electronic and thermal Enthalpies -1218.165129 Eh
Sum of electronic and thermal Free Energies -1218.254722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0014 -6.0870 6.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4736 -146.4628 -155.9440 3.8157 0.0098 0.0061

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