GENERAL INFO

Title: 000141563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.538847367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6813 1.0684 0.0030 1.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5254 -116.1347 -117.9017 -1.6688 3.6655 -5.6752

JOB |

Energies

Energy Value Units
SCF Done: -879.538836182 Eh
Zero-point correction 0.319624 Eh
Thermal correction to Energy 0.340390 Eh
Thermal correction to Enthalpy 0.341334 Eh
Thermal correction to Gibbs Free Energy 0.267543 Eh
Sum of electronic and zero-point Energies -879.219213 Eh
Sum of electronic and thermal Energies -879.198446 Eh
Sum of electronic and thermal Enthalpies -879.197502 Eh
Sum of electronic and thermal Free Energies -879.271293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5703 1.1090 -0.2294 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6070 -118.2581 -116.8998 -1.3899 4.1233 -5.1775

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