GENERAL INFO

Title: 000088056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 2
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: -914.831951380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0033 0.2790 0.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0565 -135.6178 -120.8320 32.6361 0.2467 -0.1772

JOB |

Energies

Energy Value Units
SCF Done: -914.831957742 Eh
Zero-point correction 0.347514 Eh
Thermal correction to Energy 0.369143 Eh
Thermal correction to Enthalpy 0.370088 Eh
Thermal correction to Gibbs Free Energy 0.293917 Eh
Sum of electronic and zero-point Energies -914.484444 Eh
Sum of electronic and thermal Energies -914.462814 Eh
Sum of electronic and thermal Enthalpies -914.461870 Eh
Sum of electronic and thermal Free Energies -914.538041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0013 -0.2792 0.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6620 -140.0148 -120.7306 -31.2640 -0.0013 0.0258

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