GENERAL INFO

Title: 000297839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O6
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: -1314.93444993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6684 -0.5456 -0.0728 7.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7026 -151.9874 -169.7822 4.6841 -6.7981 3.4368

JOB |

Energies

Energy Value Units
SCF Done: -1314.93442387 Eh
Zero-point correction 0.418012 Eh
Thermal correction to Energy 0.447295 Eh
Thermal correction to Enthalpy 0.448239 Eh
Thermal correction to Gibbs Free Energy 0.349577 Eh
Sum of electronic and zero-point Energies -1314.516412 Eh
Sum of electronic and thermal Energies -1314.487129 Eh
Sum of electronic and thermal Enthalpies -1314.486185 Eh
Sum of electronic and thermal Free Energies -1314.584847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5623 -1.3836 -0.0150 7.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1362 -153.8514 -168.4151 0.8819 -4.6177 -6.9050

Report data Creative Commons License
This HTML file Creative Commons License