GENERAL INFO

Title: 000150043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1294.67215603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5304 4.6069 -2.5599 5.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5026 -147.7985 -159.6876 -9.2066 15.3216 12.3663

JOB |

Energies

Energy Value Units
SCF Done: -1294.67212286 Eh
Zero-point correction 0.415945 Eh
Thermal correction to Energy 0.442393 Eh
Thermal correction to Enthalpy 0.443337 Eh
Thermal correction to Gibbs Free Energy 0.358652 Eh
Sum of electronic and zero-point Energies -1294.256178 Eh
Sum of electronic and thermal Energies -1294.229730 Eh
Sum of electronic and thermal Enthalpies -1294.228786 Eh
Sum of electronic and thermal Free Energies -1294.313471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2334 -2.4938 -4.1831 5.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3868 -142.0448 -165.6032 8.4728 -14.4542 -0.8691

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