GENERAL INFO

Title: 000153784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -1159.73159951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4114 -0.8570 1.0630 1.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2006 -135.7393 -148.8142 10.1648 -9.0783 -11.1064

JOB |

Energies

Energy Value Units
SCF Done: -1159.73151551 Eh
Zero-point correction 0.320716 Eh
Thermal correction to Energy 0.342926 Eh
Thermal correction to Enthalpy 0.343871 Eh
Thermal correction to Gibbs Free Energy 0.268181 Eh
Sum of electronic and zero-point Energies -1159.410800 Eh
Sum of electronic and thermal Energies -1159.388589 Eh
Sum of electronic and thermal Enthalpies -1159.387645 Eh
Sum of electronic and thermal Free Energies -1159.463334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0841 0.8704 -1.3871 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5909 -138.9313 -151.2569 -11.6888 8.5591 -8.9999

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