GENERAL INFO

Title: 000030285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20931
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: -825.407197352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6989 -5.0946 -1.8413 7.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9831 -104.2178 -109.5031 4.4269 -0.1536 0.6153

JOB |

Energies

Energy Value Units
SCF Done: -825.407177285 Eh
Zero-point correction 0.324877 Eh
Thermal correction to Energy 0.344954 Eh
Thermal correction to Enthalpy 0.345898 Eh
Thermal correction to Gibbs Free Energy 0.273954 Eh
Sum of electronic and zero-point Energies -825.082301 Eh
Sum of electronic and thermal Energies -825.062223 Eh
Sum of electronic and thermal Enthalpies -825.061279 Eh
Sum of electronic and thermal Free Energies -825.133224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7580 -5.1982 -1.2829 7.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8732 -104.8766 -109.4747 5.2055 -0.4415 0.5562

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