GENERAL INFO

Title: 000294388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190063
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: -1105.74304655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.9988 -0.0001 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5419 -135.6949 -145.6404 0.0028 14.4027 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1105.74309862 Eh
Zero-point correction 0.330411 Eh
Thermal correction to Energy 0.351567 Eh
Thermal correction to Enthalpy 0.352511 Eh
Thermal correction to Gibbs Free Energy 0.279838 Eh
Sum of electronic and zero-point Energies -1105.412687 Eh
Sum of electronic and thermal Energies -1105.391531 Eh
Sum of electronic and thermal Enthalpies -1105.390587 Eh
Sum of electronic and thermal Free Energies -1105.463260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.9993 0.0006 4.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6481 -137.5023 -142.5350 0.0004 -14.6179 -0.0095

Report data Creative Commons License
This HTML file Creative Commons License