GENERAL INFO

Title: 000222002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO5
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: -935.175181701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1792 3.2915 -0.3125 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0411 -106.9938 -119.2330 25.1069 -1.0171 1.3553

JOB |

Energies

Energy Value Units
SCF Done: -935.175167944 Eh
Zero-point correction 0.285593 Eh
Thermal correction to Energy 0.304039 Eh
Thermal correction to Enthalpy 0.304983 Eh
Thermal correction to Gibbs Free Energy 0.237416 Eh
Sum of electronic and zero-point Energies -934.889574 Eh
Sum of electronic and thermal Energies -934.871129 Eh
Sum of electronic and thermal Enthalpies -934.870185 Eh
Sum of electronic and thermal Free Energies -934.937752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2289 -3.2735 -0.3083 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5745 -107.4190 -119.2609 24.5393 0.7262 -1.5901

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