GENERAL INFO

Title: 000169571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102782
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: -914.845779732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0040 -6.4956 6.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0981 -116.6370 -126.9640 -0.8050 0.0697 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -914.845776915 Eh
Zero-point correction 0.348922 Eh
Thermal correction to Energy 0.370079 Eh
Thermal correction to Enthalpy 0.371023 Eh
Thermal correction to Gibbs Free Energy 0.299161 Eh
Sum of electronic and zero-point Energies -914.496855 Eh
Sum of electronic and thermal Energies -914.475698 Eh
Sum of electronic and thermal Enthalpies -914.474754 Eh
Sum of electronic and thermal Free Energies -914.546616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 6.4956 0.0029 6.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0911 -124.1117 -116.6437 0.0019 0.2000 0.0308

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