GENERAL INFO

Title: 000145656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3
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: -555.945524321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6570 3.1822 0.3602 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0446 -79.3718 -81.4627 0.0782 -0.1196 -0.3491

JOB |

Energies

Energy Value Units
SCF Done: -555.945489293 Eh
Zero-point correction 0.283164 Eh
Thermal correction to Energy 0.295738 Eh
Thermal correction to Enthalpy 0.296682 Eh
Thermal correction to Gibbs Free Energy 0.244821 Eh
Sum of electronic and zero-point Energies -555.662325 Eh
Sum of electronic and thermal Energies -555.649752 Eh
Sum of electronic and thermal Enthalpies -555.648808 Eh
Sum of electronic and thermal Free Energies -555.700668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 3.1198 0.6014 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9737 -79.4699 -81.5068 0.1075 0.2388 -0.1874

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