GENERAL INFO

Title: 000044978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28475
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: -825.405429023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3390 1.4823 1.1894 3.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2385 -107.7075 -109.9831 -14.3921 -12.6921 3.0985

JOB |

Energies

Energy Value Units
SCF Done: -825.405429061 Eh
Zero-point correction 0.326093 Eh
Thermal correction to Energy 0.346335 Eh
Thermal correction to Enthalpy 0.347279 Eh
Thermal correction to Gibbs Free Energy 0.274612 Eh
Sum of electronic and zero-point Energies -825.079336 Eh
Sum of electronic and thermal Energies -825.059094 Eh
Sum of electronic and thermal Enthalpies -825.058150 Eh
Sum of electronic and thermal Free Energies -825.130817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3142 1.8610 -0.5138 3.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9156 -105.9537 -112.1632 18.6049 -4.7502 -0.6907

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