GENERAL INFO

Title: 000015378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.512688486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1765 0.5920 0.3498 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6341 -112.1365 -114.7967 -6.7120 -5.9685 0.4446

JOB |

Energies

Energy Value Units
SCF Done: -900.512687486 Eh
Zero-point correction 0.332708 Eh
Thermal correction to Energy 0.352574 Eh
Thermal correction to Enthalpy 0.353518 Eh
Thermal correction to Gibbs Free Energy 0.280282 Eh
Sum of electronic and zero-point Energies -900.179980 Eh
Sum of electronic and thermal Energies -900.160114 Eh
Sum of electronic and thermal Enthalpies -900.159169 Eh
Sum of electronic and thermal Free Energies -900.232406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1748 -0.5931 0.3627 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7931 -112.1461 -114.7541 -6.4251 5.9844 -0.4936

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