GENERAL INFO

Title: 000022389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.955550000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7124 1.2538 -1.2054 9.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0308 -99.3353 -91.9419 4.7242 -12.5303 -7.0655

JOB |

Energies

Energy Value Units
SCF Done: -805.955493621 Eh
Zero-point correction 0.352886 Eh
Thermal correction to Energy 0.372911 Eh
Thermal correction to Enthalpy 0.373855 Eh
Thermal correction to Gibbs Free Energy 0.302909 Eh
Sum of electronic and zero-point Energies -805.602608 Eh
Sum of electronic and thermal Energies -805.582583 Eh
Sum of electronic and thermal Enthalpies -805.581638 Eh
Sum of electronic and thermal Free Energies -805.652585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8285 -1.1911 0.2108 9.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2440 -88.4240 -103.4937 11.6476 -1.9361 -2.2525

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