GENERAL INFO

Title: 000231375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140136
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: -1106.86547020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0239 -5.2156 3.2378 6.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9412 -125.8934 -139.8443 -7.9391 4.3055 -12.0099

JOB |

Energies

Energy Value Units
SCF Done: -1106.86544643 Eh
Zero-point correction 0.347306 Eh
Thermal correction to Energy 0.370877 Eh
Thermal correction to Enthalpy 0.371821 Eh
Thermal correction to Gibbs Free Energy 0.292103 Eh
Sum of electronic and zero-point Energies -1106.518140 Eh
Sum of electronic and thermal Energies -1106.494570 Eh
Sum of electronic and thermal Enthalpies -1106.493625 Eh
Sum of electronic and thermal Free Energies -1106.573344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0982 -6.1136 -0.0094 6.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7746 -118.0681 -146.7259 10.2931 0.2643 0.0545

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