GENERAL INFO

Title: 000292788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180909
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: -1106.79366191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0010 -0.0045 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4334 -114.6866 -146.0185 -16.1485 4.5839 -3.5580

JOB |

Energies

Energy Value Units
SCF Done: -1106.79369841 Eh
Zero-point correction 0.345376 Eh
Thermal correction to Energy 0.369580 Eh
Thermal correction to Enthalpy 0.370524 Eh
Thermal correction to Gibbs Free Energy 0.289733 Eh
Sum of electronic and zero-point Energies -1106.448323 Eh
Sum of electronic and thermal Energies -1106.424119 Eh
Sum of electronic and thermal Enthalpies -1106.423175 Eh
Sum of electronic and thermal Free Energies -1106.503965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 0.0045 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8231 -115.7994 -146.5162 13.7076 0.0300 0.0124

Report data Creative Commons License
This HTML file Creative Commons License