GENERAL INFO

Title: 000206215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O4
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: -1105.62130032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5403 4.3378 -0.9648 5.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3968 -134.4845 -142.6193 5.8297 -5.3648 -1.5697

JOB |

Energies

Energy Value Units
SCF Done: -1105.62131360 Eh
Zero-point correction 0.326385 Eh
Thermal correction to Energy 0.348231 Eh
Thermal correction to Enthalpy 0.349175 Eh
Thermal correction to Gibbs Free Energy 0.274424 Eh
Sum of electronic and zero-point Energies -1105.294928 Eh
Sum of electronic and thermal Energies -1105.273082 Eh
Sum of electronic and thermal Enthalpies -1105.272138 Eh
Sum of electronic and thermal Free Energies -1105.346890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 -4.9049 0.2522 5.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7387 -134.0331 -143.9567 5.0580 4.3582 0.1159

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