GENERAL INFO

Title: 000003206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 5 O 1
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: -895.111786544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2525 -0.1804 -1.0167 1.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7616 -122.5501 -120.0301 1.1270 -4.9594 -6.7106

JOB |

Energies

Energy Value Units
SCF Done: -895.111736722 Eh
Zero-point correction 0.363285 Eh
Thermal correction to Energy 0.384578 Eh
Thermal correction to Enthalpy 0.385523 Eh
Thermal correction to Gibbs Free Energy 0.310620 Eh
Sum of electronic and zero-point Energies -894.748452 Eh
Sum of electronic and thermal Energies -894.727158 Eh
Sum of electronic and thermal Enthalpies -894.726214 Eh
Sum of electronic and thermal Free Energies -894.801117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 0.1121 -1.0246 1.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9933 -121.5166 -120.8983 1.4447 4.8637 7.0047

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