GENERAL INFO

Title: 000050043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33126
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: -880.723129232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9172 3.0931 -0.8155 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5662 -108.1612 -117.2576 5.1032 2.3876 0.9709

JOB |

Energies

Energy Value Units
SCF Done: -880.723079733 Eh
Zero-point correction 0.344007 Eh
Thermal correction to Energy 0.365065 Eh
Thermal correction to Enthalpy 0.366010 Eh
Thermal correction to Gibbs Free Energy 0.290520 Eh
Sum of electronic and zero-point Energies -880.379073 Eh
Sum of electronic and thermal Energies -880.358014 Eh
Sum of electronic and thermal Enthalpies -880.357070 Eh
Sum of electronic and thermal Free Energies -880.432560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3999 -2.5801 1.2211 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4159 -110.6661 -117.4672 -2.8066 -2.5899 -0.0535

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