GENERAL INFO

Title: 000024212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16819
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: -939.777465784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 -1.9616 -2.0909 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7960 -115.6213 -115.7987 6.9692 3.8571 6.3139

JOB |

Energies

Energy Value Units
SCF Done: -939.777211323 Eh
Zero-point correction 0.360484 Eh
Thermal correction to Energy 0.381565 Eh
Thermal correction to Enthalpy 0.382509 Eh
Thermal correction to Gibbs Free Energy 0.308517 Eh
Sum of electronic and zero-point Energies -939.416727 Eh
Sum of electronic and thermal Energies -939.395646 Eh
Sum of electronic and thermal Enthalpies -939.394702 Eh
Sum of electronic and thermal Free Energies -939.468694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 1.8299 2.2553 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7699 -116.5141 -114.5378 -5.5956 -2.9587 6.6788

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