GENERAL INFO

Title: 000273601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3
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: -709.314053883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8381 -4.5626 -1.5657 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4398 -121.0887 -99.0478 6.5693 5.8653 -7.9543

JOB |

Energies

Energy Value Units
SCF Done: -709.314017816 Eh
Zero-point correction 0.324211 Eh
Thermal correction to Energy 0.342937 Eh
Thermal correction to Enthalpy 0.343881 Eh
Thermal correction to Gibbs Free Energy 0.272912 Eh
Sum of electronic and zero-point Energies -708.989807 Eh
Sum of electronic and thermal Energies -708.971081 Eh
Sum of electronic and thermal Enthalpies -708.970137 Eh
Sum of electronic and thermal Free Energies -709.041106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8482 -4.6296 -1.3425 5.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2307 -122.1359 -98.4609 8.1747 5.7622 -6.8454

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