GENERAL INFO

Title: 000125986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1142.58861288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1385 -7.4221 -5.2398 10.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7426 -152.7123 -144.4274 13.3881 14.4818 -0.6469

JOB |

Energies

Energy Value Units
SCF Done: -1142.58854707 Eh
Zero-point correction 0.391853 Eh
Thermal correction to Energy 0.415991 Eh
Thermal correction to Enthalpy 0.416935 Eh
Thermal correction to Gibbs Free Energy 0.336478 Eh
Sum of electronic and zero-point Energies -1142.196694 Eh
Sum of electronic and thermal Energies -1142.172556 Eh
Sum of electronic and thermal Enthalpies -1142.171612 Eh
Sum of electronic and thermal Free Energies -1142.252069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0277 -8.1947 4.0649 10.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1187 -150.6822 -147.7763 -17.4831 8.0443 1.9657

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