GENERAL INFO

Title: 000133158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.092111947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -6.2754 4.7710 7.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2624 -123.3099 -126.6486 10.6820 -7.9519 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -974.092059175 Eh
Zero-point correction 0.365481 Eh
Thermal correction to Energy 0.388780 Eh
Thermal correction to Enthalpy 0.389725 Eh
Thermal correction to Gibbs Free Energy 0.309767 Eh
Sum of electronic and zero-point Energies -973.726578 Eh
Sum of electronic and thermal Energies -973.703279 Eh
Sum of electronic and thermal Enthalpies -973.702335 Eh
Sum of electronic and thermal Free Energies -973.782292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -7.8844 0.0292 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6614 -121.6815 -128.2486 14.8167 -0.1788 -0.6364

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