GENERAL INFO

Title: 000247783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151034
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: -1105.78212048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8625 2.0708 2.3095 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5125 -132.8924 -147.5878 3.2763 -12.3889 -3.6249

JOB |

Energies

Energy Value Units
SCF Done: -1105.78212941 Eh
Zero-point correction 0.327936 Eh
Thermal correction to Energy 0.349527 Eh
Thermal correction to Enthalpy 0.350472 Eh
Thermal correction to Gibbs Free Energy 0.274008 Eh
Sum of electronic and zero-point Energies -1105.454193 Eh
Sum of electronic and thermal Energies -1105.432602 Eh
Sum of electronic and thermal Enthalpies -1105.431658 Eh
Sum of electronic and thermal Free Energies -1105.508121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6650 3.4552 -0.5952 7.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7460 -146.5653 -133.6932 -7.1186 -9.4286 -5.9306

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