GENERAL INFO

Title: 000225400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5O
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: -931.955174892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8936 0.5720 0.7625 5.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9098 -107.8780 -126.2518 2.5793 -5.2058 3.9338

JOB |

Energies

Energy Value Units
SCF Done: -931.955192534 Eh
Zero-point correction 0.347470 Eh
Thermal correction to Energy 0.368774 Eh
Thermal correction to Enthalpy 0.369718 Eh
Thermal correction to Gibbs Free Energy 0.294693 Eh
Sum of electronic and zero-point Energies -931.607723 Eh
Sum of electronic and thermal Energies -931.586418 Eh
Sum of electronic and thermal Enthalpies -931.585474 Eh
Sum of electronic and thermal Free Energies -931.660500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8608 0.8747 -0.7272 5.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4024 -108.3139 -126.2500 -2.0420 -4.4816 -4.3070

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