GENERAL INFO

Title: 000050047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -880.718016636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 -1.0371 0.8409 1.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3694 -110.5841 -118.0611 11.2178 -6.2657 0.3022

JOB |

Energies

Energy Value Units
SCF Done: -880.717986072 Eh
Zero-point correction 0.343254 Eh
Thermal correction to Energy 0.364584 Eh
Thermal correction to Enthalpy 0.365528 Eh
Thermal correction to Gibbs Free Energy 0.289367 Eh
Sum of electronic and zero-point Energies -880.374732 Eh
Sum of electronic and thermal Energies -880.353402 Eh
Sum of electronic and thermal Enthalpies -880.352458 Eh
Sum of electronic and thermal Free Energies -880.428619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 1.1408 0.6909 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3168 -110.8335 -117.9485 11.6673 4.7681 -1.3784

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