GENERAL INFO

Title: 000286639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185434
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: -1103.80900865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 1.0566 -1.7969 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9840 -129.8931 -128.3663 -10.1384 4.6421 -5.1685

JOB |

Energies

Energy Value Units
SCF Done: -1103.80897680 Eh
Zero-point correction 0.312335 Eh
Thermal correction to Energy 0.335340 Eh
Thermal correction to Enthalpy 0.336284 Eh
Thermal correction to Gibbs Free Energy 0.254637 Eh
Sum of electronic and zero-point Energies -1103.496642 Eh
Sum of electronic and thermal Energies -1103.473637 Eh
Sum of electronic and thermal Enthalpies -1103.472693 Eh
Sum of electronic and thermal Free Energies -1103.554340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 1.9989 -0.9298 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0803 -122.8805 -133.5862 -12.0781 -1.9020 -2.8557

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