GENERAL INFO

Title: 000246844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151406
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: -1106.91646319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0056 0.0000 0.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1918 -144.9063 -128.2630 8.5216 -18.6205 -3.8443

JOB |

Energies

Energy Value Units
SCF Done: -1106.91641694 Eh
Zero-point correction 0.349184 Eh
Thermal correction to Energy 0.371615 Eh
Thermal correction to Enthalpy 0.372559 Eh
Thermal correction to Gibbs Free Energy 0.294721 Eh
Sum of electronic and zero-point Energies -1106.567233 Eh
Sum of electronic and thermal Energies -1106.544802 Eh
Sum of electronic and thermal Enthalpies -1106.543858 Eh
Sum of electronic and thermal Free Energies -1106.621696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0003 0.0058 0.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3958 -129.5049 -146.4574 17.9139 -0.1585 0.0747

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