GENERAL INFO

Title: 000110864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 4
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: -1214.96460571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2584 1.2399 0.5697 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9595 -160.7501 -150.7325 -3.1957 10.7813 -9.2769

JOB |

Energies

Energy Value Units
SCF Done: -1214.96462563 Eh
Zero-point correction 0.331913 Eh
Thermal correction to Energy 0.357161 Eh
Thermal correction to Enthalpy 0.358105 Eh
Thermal correction to Gibbs Free Energy 0.273562 Eh
Sum of electronic and zero-point Energies -1214.632713 Eh
Sum of electronic and thermal Energies -1214.607465 Eh
Sum of electronic and thermal Enthalpies -1214.606521 Eh
Sum of electronic and thermal Free Energies -1214.691063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3701 -0.9588 -0.4482 3.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0958 -161.5470 -149.6139 -1.2524 -12.7755 -7.8916

Report data Creative Commons License
This HTML file Creative Commons License