GENERAL INFO

Title: 000048975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.451272869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1382 2.2815 1.5239 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7169 -109.1223 -110.9328 3.6421 -0.2249 -1.3065

JOB |

Energies

Energy Value Units
SCF Done: -825.451218671 Eh
Zero-point correction 0.326116 Eh
Thermal correction to Energy 0.345044 Eh
Thermal correction to Enthalpy 0.345988 Eh
Thermal correction to Gibbs Free Energy 0.277337 Eh
Sum of electronic and zero-point Energies -825.125103 Eh
Sum of electronic and thermal Energies -825.106174 Eh
Sum of electronic and thermal Enthalpies -825.105230 Eh
Sum of electronic and thermal Free Energies -825.173882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 2.3674 -1.3096 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6485 -109.4270 -110.5286 -4.3821 -0.1467 1.2528

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