GENERAL INFO

Title: 000236466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O2
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: -860.840987071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2879 -2.6554 -6.3142 7.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3689 -113.9817 -117.4301 2.2236 -4.2306 -0.7528

JOB |

Energies

Energy Value Units
SCF Done: -860.840948337 Eh
Zero-point correction 0.355484 Eh
Thermal correction to Energy 0.376798 Eh
Thermal correction to Enthalpy 0.377742 Eh
Thermal correction to Gibbs Free Energy 0.301123 Eh
Sum of electronic and zero-point Energies -860.485465 Eh
Sum of electronic and thermal Energies -860.464150 Eh
Sum of electronic and thermal Enthalpies -860.463206 Eh
Sum of electronic and thermal Free Energies -860.539825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 -6.7937 0.9073 7.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4109 -117.4113 -114.3929 2.8697 -3.6461 1.3503

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