GENERAL INFO

Title: 000157716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94897
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: -865.843935026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4119 3.5247 -0.5428 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3214 -119.9148 -109.2214 2.8940 6.6261 3.3945

JOB |

Energies

Energy Value Units
SCF Done: -865.844010178 Eh
Zero-point correction 0.377006 Eh
Thermal correction to Energy 0.398737 Eh
Thermal correction to Enthalpy 0.399681 Eh
Thermal correction to Gibbs Free Energy 0.323352 Eh
Sum of electronic and zero-point Energies -865.467004 Eh
Sum of electronic and thermal Energies -865.445273 Eh
Sum of electronic and thermal Enthalpies -865.444329 Eh
Sum of electronic and thermal Free Energies -865.520658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 3.4517 1.1114 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9029 -119.8174 -110.5998 -3.2075 6.3398 -4.8583

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