GENERAL INFO

Title: 000033386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 5
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: -819.979597200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -2.4219 -0.2873 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9429 -112.3904 -114.6394 -0.0220 -0.0055 -1.6484

JOB |

Energies

Energy Value Units
SCF Done: -819.979536647 Eh
Zero-point correction 0.363420 Eh
Thermal correction to Energy 0.380482 Eh
Thermal correction to Enthalpy 0.381426 Eh
Thermal correction to Gibbs Free Energy 0.318020 Eh
Sum of electronic and zero-point Energies -819.616117 Eh
Sum of electronic and thermal Energies -819.599055 Eh
Sum of electronic and thermal Enthalpies -819.598110 Eh
Sum of electronic and thermal Free Energies -819.661516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.4340 0.1542 2.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9436 -112.7561 -114.4116 -0.0128 -0.0029 1.4431

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