GENERAL INFO

Title: 000026427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.552775423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6316 -0.9342 -1.4971 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0344 -108.2915 -112.0329 9.5124 5.1235 -1.1156

JOB |

Energies

Energy Value Units
SCF Done: -789.552775311 Eh
Zero-point correction 0.349896 Eh
Thermal correction to Energy 0.370013 Eh
Thermal correction to Enthalpy 0.370957 Eh
Thermal correction to Gibbs Free Energy 0.298453 Eh
Sum of electronic and zero-point Energies -789.202879 Eh
Sum of electronic and thermal Energies -789.182762 Eh
Sum of electronic and thermal Enthalpies -789.181818 Eh
Sum of electronic and thermal Free Energies -789.254322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 0.6913 1.6238 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7397 -108.0208 -112.2977 -8.7689 -6.8988 -0.4554

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