GENERAL INFO

Title: 000164437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6 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: -1327.99560715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1033 3.3444 2.2271 4.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7086 -149.3284 -172.7323 5.6154 5.9192 -4.5947

JOB |

Energies

Energy Value Units
SCF Done: -1327.99554514 Eh
Zero-point correction 0.414067 Eh
Thermal correction to Energy 0.441688 Eh
Thermal correction to Enthalpy 0.442633 Eh
Thermal correction to Gibbs Free Energy 0.353006 Eh
Sum of electronic and zero-point Energies -1327.581478 Eh
Sum of electronic and thermal Energies -1327.553857 Eh
Sum of electronic and thermal Enthalpies -1327.552913 Eh
Sum of electronic and thermal Free Energies -1327.642539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 -3.4492 -2.0612 4.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3616 -149.2474 -171.5341 -6.3803 -5.8274 -4.8602

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