GENERAL INFO

Title: 000148515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 3 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.41797305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2397 -0.9318 1.7694 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0703 -95.9233 -125.5372 22.4576 3.1513 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1012.41790773 Eh
Zero-point correction 0.383898 Eh
Thermal correction to Energy 0.407296 Eh
Thermal correction to Enthalpy 0.408240 Eh
Thermal correction to Gibbs Free Energy 0.329004 Eh
Sum of electronic and zero-point Energies -1012.034010 Eh
Sum of electronic and thermal Energies -1012.010612 Eh
Sum of electronic and thermal Enthalpies -1012.009668 Eh
Sum of electronic and thermal Free Energies -1012.088903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3121 -1.3489 -0.0937 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5250 -105.0389 -126.3840 17.6270 1.4742 0.1590

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