GENERAL INFO

Title: 000013782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 4 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: -1105.67805571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5167 -2.7043 0.2902 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3229 -147.7380 -141.2744 8.6770 2.9141 -1.4641

JOB |

Energies

Energy Value Units
SCF Done: -1105.67799420 Eh
Zero-point correction 0.412552 Eh
Thermal correction to Energy 0.434853 Eh
Thermal correction to Enthalpy 0.435797 Eh
Thermal correction to Gibbs Free Energy 0.359173 Eh
Sum of electronic and zero-point Energies -1105.265442 Eh
Sum of electronic and thermal Energies -1105.243141 Eh
Sum of electronic and thermal Enthalpies -1105.242197 Eh
Sum of electronic and thermal Free Energies -1105.318821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5428 2.6657 0.3999 3.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3970 -147.7940 -142.0251 8.2632 -3.2333 2.6631

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