GENERAL INFO

Title: 000024253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -865.841172816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5617 1.5734 0.2935 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0399 -109.2607 -110.0932 6.3991 5.4695 3.8864

JOB |

Energies

Energy Value Units
SCF Done: -865.841063763 Eh
Zero-point correction 0.377366 Eh
Thermal correction to Energy 0.398115 Eh
Thermal correction to Enthalpy 0.399059 Eh
Thermal correction to Gibbs Free Energy 0.325639 Eh
Sum of electronic and zero-point Energies -865.463698 Eh
Sum of electronic and thermal Energies -865.442949 Eh
Sum of electronic and thermal Enthalpies -865.442005 Eh
Sum of electronic and thermal Free Energies -865.515425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8041 -0.4642 -0.7497 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4287 -113.0527 -113.4564 8.3045 -5.1305 -0.4087

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