GENERAL INFO

Title: 000288148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184385
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: -936.022141752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8469 1.9003 -4.1135 5.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7008 -118.0694 -126.8412 9.7740 -29.4491 5.5208

JOB |

Energies

Energy Value Units
SCF Done: -936.022399909 Eh
Zero-point correction 0.363086 Eh
Thermal correction to Energy 0.383668 Eh
Thermal correction to Enthalpy 0.384613 Eh
Thermal correction to Gibbs Free Energy 0.312412 Eh
Sum of electronic and zero-point Energies -935.659313 Eh
Sum of electronic and thermal Energies -935.638731 Eh
Sum of electronic and thermal Enthalpies -935.637787 Eh
Sum of electronic and thermal Free Energies -935.709988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1541 1.9676 3.8481 5.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4393 -116.6400 -123.8808 -13.3057 -29.5562 -2.9732

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