GENERAL INFO

Title: 000046950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30718
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: -805.971846571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2712 -0.3236 0.0998 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3038 -87.3051 -101.1681 -0.9280 -2.8928 -2.4311

JOB |

Energies

Energy Value Units
SCF Done: -805.971828069 Eh
Zero-point correction 0.352869 Eh
Thermal correction to Energy 0.373271 Eh
Thermal correction to Enthalpy 0.374215 Eh
Thermal correction to Gibbs Free Energy 0.303475 Eh
Sum of electronic and zero-point Energies -805.618959 Eh
Sum of electronic and thermal Energies -805.598557 Eh
Sum of electronic and thermal Enthalpies -805.597613 Eh
Sum of electronic and thermal Free Energies -805.668353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0386 -0.0207 -0.5620 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8592 -86.8024 -101.5715 2.4601 2.8342 0.5525

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