GENERAL INFO

Title: 000274845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6
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: -1103.63249315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0610 -0.3176 1.3613 6.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3682 -147.4774 -134.2606 -1.0885 -0.0917 -14.6546

JOB |

Energies

Energy Value Units
SCF Done: -1103.63249084 Eh
Zero-point correction 0.308053 Eh
Thermal correction to Energy 0.330887 Eh
Thermal correction to Enthalpy 0.331831 Eh
Thermal correction to Gibbs Free Energy 0.253253 Eh
Sum of electronic and zero-point Energies -1103.324438 Eh
Sum of electronic and thermal Energies -1103.301604 Eh
Sum of electronic and thermal Enthalpies -1103.300660 Eh
Sum of electronic and thermal Free Energies -1103.379238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0205 1.0906 -1.1209 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5713 -155.1139 -126.5848 1.5050 1.2230 -7.2172

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