GENERAL INFO

Title: 000127706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 5 O 5
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: -1349.15596063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5365 -5.3179 0.1039 5.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4832 -197.1103 -177.8118 -18.3532 -10.7089 -8.7617

JOB |

Energies

Energy Value Units
SCF Done: -1349.15574492 Eh
Zero-point correction 0.429646 Eh
Thermal correction to Energy 0.455710 Eh
Thermal correction to Enthalpy 0.456655 Eh
Thermal correction to Gibbs Free Energy 0.371462 Eh
Sum of electronic and zero-point Energies -1348.726099 Eh
Sum of electronic and thermal Energies -1348.700034 Eh
Sum of electronic and thermal Enthalpies -1348.699090 Eh
Sum of electronic and thermal Free Energies -1348.784283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3519 -1.4025 0.2270 5.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2666 -170.0361 -164.0673 21.6778 7.0653 11.7432

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