GENERAL INFO

Title: 000057177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36086
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: -914.920655972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3745 -0.0676 0.2380 0.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5667 -128.3832 -114.0156 2.1518 -7.6674 -5.3120

JOB |

Energies

Energy Value Units
SCF Done: -914.920608794 Eh
Zero-point correction 0.349256 Eh
Thermal correction to Energy 0.371070 Eh
Thermal correction to Enthalpy 0.372014 Eh
Thermal correction to Gibbs Free Energy 0.293797 Eh
Sum of electronic and zero-point Energies -914.571353 Eh
Sum of electronic and thermal Energies -914.549539 Eh
Sum of electronic and thermal Enthalpies -914.548594 Eh
Sum of electronic and thermal Free Energies -914.626812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3852 0.2183 -0.0746 0.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3248 -116.7459 -124.0598 -5.2068 9.1754 -8.2366

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