GENERAL INFO

Title: 000297006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O
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: -785.683211996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 4.7632 1.8711 5.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3506 -108.2402 -114.1999 14.4220 4.6160 -0.6795

JOB |

Energies

Energy Value Units
SCF Done: -785.683170660 Eh
Zero-point correction 0.348682 Eh
Thermal correction to Energy 0.369513 Eh
Thermal correction to Enthalpy 0.370457 Eh
Thermal correction to Gibbs Free Energy 0.297098 Eh
Sum of electronic and zero-point Energies -785.334488 Eh
Sum of electronic and thermal Energies -785.313658 Eh
Sum of electronic and thermal Enthalpies -785.312714 Eh
Sum of electronic and thermal Free Energies -785.386073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1171 4.8695 1.5756 5.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2767 -108.8377 -113.4773 14.3878 5.2082 -0.2442

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