GENERAL INFO

Title: 000185424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -952.106801628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8749 5.3925 1.8073 10.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0976 -111.8620 -119.1389 9.6698 1.5650 1.7153

JOB |

Energies

Energy Value Units
SCF Done: -952.106804038 Eh
Zero-point correction 0.345965 Eh
Thermal correction to Energy 0.366840 Eh
Thermal correction to Enthalpy 0.367784 Eh
Thermal correction to Gibbs Free Energy 0.295200 Eh
Sum of electronic and zero-point Energies -951.760839 Eh
Sum of electronic and thermal Energies -951.739964 Eh
Sum of electronic and thermal Enthalpies -951.739020 Eh
Sum of electronic and thermal Free Energies -951.811604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7839 -6.0852 -0.5867 9.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1856 -112.1992 -119.4507 -8.9616 0.0228 0.6452

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