GENERAL INFO

Title: 000294833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4
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: -991.538500794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 -1.4529 -1.1820 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2178 -122.1938 -120.9917 9.4481 0.3410 -1.8104

JOB |

Energies

Energy Value Units
SCF Done: -991.538554039 Eh
Zero-point correction 0.307831 Eh
Thermal correction to Energy 0.328598 Eh
Thermal correction to Enthalpy 0.329542 Eh
Thermal correction to Gibbs Free Energy 0.257258 Eh
Sum of electronic and zero-point Energies -991.230723 Eh
Sum of electronic and thermal Energies -991.209956 Eh
Sum of electronic and thermal Enthalpies -991.209012 Eh
Sum of electronic and thermal Free Energies -991.281296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9863 1.2969 -1.2781 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4980 -123.7761 -120.4991 7.2054 -1.1477 1.3920

Report data Creative Commons License
This HTML file Creative Commons License