GENERAL INFO

Title: 000128267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4 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: -1220.14744092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5955 -3.9981 1.1779 7.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1825 -148.0091 -138.2492 -17.9525 -9.8042 13.4897

JOB |

Energies

Energy Value Units
SCF Done: -1220.14742772 Eh
Zero-point correction 0.440005 Eh
Thermal correction to Energy 0.468313 Eh
Thermal correction to Enthalpy 0.469258 Eh
Thermal correction to Gibbs Free Energy 0.377982 Eh
Sum of electronic and zero-point Energies -1219.707423 Eh
Sum of electronic and thermal Energies -1219.679114 Eh
Sum of electronic and thermal Enthalpies -1219.678170 Eh
Sum of electronic and thermal Free Energies -1219.769446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1035 4.6770 -4.7069 7.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7519 -153.5269 -157.8563 23.3176 -1.1939 9.0647

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