GENERAL INFO

Title: 000244930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O5
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: -1029.81261012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8388 7.1126 0.7248 8.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5149 -113.0589 -122.4306 -24.7339 9.9577 -1.6344

JOB |

Energies

Energy Value Units
SCF Done: -1029.81254437 Eh
Zero-point correction 0.329572 Eh
Thermal correction to Energy 0.352358 Eh
Thermal correction to Enthalpy 0.353303 Eh
Thermal correction to Gibbs Free Energy 0.274646 Eh
Sum of electronic and zero-point Energies -1029.482973 Eh
Sum of electronic and thermal Energies -1029.460186 Eh
Sum of electronic and thermal Enthalpies -1029.459242 Eh
Sum of electronic and thermal Free Energies -1029.537899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4090 7.2763 -1.1330 8.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9842 -116.7907 -122.3876 26.8526 9.2674 -1.3471

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