GENERAL INFO

Title: 000149790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82911
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: -895.110780802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1727 1.9417 2.2359 2.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6655 -106.4628 -124.5071 -1.1633 -4.7036 -2.1695

JOB |

Energies

Energy Value Units
SCF Done: -895.110740145 Eh
Zero-point correction 0.363040 Eh
Thermal correction to Energy 0.384393 Eh
Thermal correction to Enthalpy 0.385338 Eh
Thermal correction to Gibbs Free Energy 0.310729 Eh
Sum of electronic and zero-point Energies -894.747701 Eh
Sum of electronic and thermal Energies -894.726347 Eh
Sum of electronic and thermal Enthalpies -894.725402 Eh
Sum of electronic and thermal Free Energies -894.800011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 1.8402 -2.3185 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6158 -106.5820 -124.6837 1.4416 -5.0482 1.6380

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