GENERAL INFO

Title: 000289069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O3
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: -936.029957459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1847 0.1341 -0.0315 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3294 -125.5369 -121.7678 3.9870 -7.3933 -6.0194

JOB |

Energies

Energy Value Units
SCF Done: -936.030021557 Eh
Zero-point correction 0.366536 Eh
Thermal correction to Energy 0.385468 Eh
Thermal correction to Enthalpy 0.386412 Eh
Thermal correction to Gibbs Free Energy 0.318110 Eh
Sum of electronic and zero-point Energies -935.663485 Eh
Sum of electronic and thermal Energies -935.644553 Eh
Sum of electronic and thermal Enthalpies -935.643609 Eh
Sum of electronic and thermal Free Energies -935.711912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1747 0.1814 0.2569 4.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8607 -129.3233 -117.3634 -0.0240 8.1474 -2.3141

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