GENERAL INFO

Title: 000015248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.783731841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1123 -0.0335 -1.3896 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0916 -120.9995 -117.0844 7.1261 -13.0479 -3.6932

JOB |

Energies

Energy Value Units
SCF Done: -939.783669442 Eh
Zero-point correction 0.361195 Eh
Thermal correction to Energy 0.382279 Eh
Thermal correction to Enthalpy 0.383223 Eh
Thermal correction to Gibbs Free Energy 0.308001 Eh
Sum of electronic and zero-point Energies -939.422474 Eh
Sum of electronic and thermal Energies -939.401391 Eh
Sum of electronic and thermal Enthalpies -939.400446 Eh
Sum of electronic and thermal Free Energies -939.475668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 -0.0987 1.3210 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5894 -121.2948 -117.3368 -6.2047 -13.2183 3.3606

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