GENERAL INFO

Title: 000230391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140848
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: -1029.76388131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7073 2.6634 0.7480 4.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8279 -139.6332 -129.1555 -5.9792 0.2618 -5.2259

JOB |

Energies

Energy Value Units
SCF Done: -1029.76384244 Eh
Zero-point correction 0.329302 Eh
Thermal correction to Energy 0.351361 Eh
Thermal correction to Enthalpy 0.352305 Eh
Thermal correction to Gibbs Free Energy 0.275013 Eh
Sum of electronic and zero-point Energies -1029.434540 Eh
Sum of electronic and thermal Energies -1029.412482 Eh
Sum of electronic and thermal Enthalpies -1029.411537 Eh
Sum of electronic and thermal Free Energies -1029.488829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6348 -2.6883 0.9773 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4118 -141.4952 -126.9025 4.6853 -5.3862 2.1229

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