GENERAL INFO

Title: 000216186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5
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: -1028.65160252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1016 -1.4869 2.0902 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6978 -111.6267 -124.3486 -13.3660 22.3760 2.5848

JOB |

Energies

Energy Value Units
SCF Done: -1028.65159371 Eh
Zero-point correction 0.309846 Eh
Thermal correction to Energy 0.328930 Eh
Thermal correction to Enthalpy 0.329874 Eh
Thermal correction to Gibbs Free Energy 0.261621 Eh
Sum of electronic and zero-point Energies -1028.341748 Eh
Sum of electronic and thermal Energies -1028.322664 Eh
Sum of electronic and thermal Enthalpies -1028.321719 Eh
Sum of electronic and thermal Free Energies -1028.389973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6388 -4.2514 -1.6266 4.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4754 -100.8212 -127.5501 -4.1715 17.4551 12.6990

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