GENERAL INFO

Title: 000243503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4
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: -1106.86243342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9793 6.0847 1.0015 7.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5289 -141.7897 -144.8942 6.4515 11.6148 -5.9390

JOB |

Energies

Energy Value Units
SCF Done: -1106.86236714 Eh
Zero-point correction 0.347641 Eh
Thermal correction to Energy 0.371198 Eh
Thermal correction to Enthalpy 0.372142 Eh
Thermal correction to Gibbs Free Energy 0.291234 Eh
Sum of electronic and zero-point Energies -1106.514726 Eh
Sum of electronic and thermal Energies -1106.491169 Eh
Sum of electronic and thermal Enthalpies -1106.490225 Eh
Sum of electronic and thermal Free Energies -1106.571134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0077 6.1271 0.5108 7.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6598 -146.1709 -142.4444 -10.0835 7.2632 5.0700

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