GENERAL INFO

Title: 000292919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O5
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: -990.499296147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2194 -1.0715 -1.2422 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0137 -109.7165 -118.4066 -9.9918 7.7360 -1.0013

JOB |

Energies

Energy Value Units
SCF Done: -990.499292317 Eh
Zero-point correction 0.298473 Eh
Thermal correction to Energy 0.319841 Eh
Thermal correction to Enthalpy 0.320786 Eh
Thermal correction to Gibbs Free Energy 0.246666 Eh
Sum of electronic and zero-point Energies -990.200819 Eh
Sum of electronic and thermal Energies -990.179451 Eh
Sum of electronic and thermal Enthalpies -990.178507 Eh
Sum of electronic and thermal Free Energies -990.252627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -1.0686 1.2543 1.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8259 -109.4578 -119.2915 10.2970 6.5994 0.8650

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