GENERAL INFO

Title: 000214698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5
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: -1065.55596888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9717 0.2328 0.2648 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1177 -126.8590 -136.1480 15.3406 5.6212 2.0375

JOB |

Energies

Energy Value Units
SCF Done: -1065.55600665 Eh
Zero-point correction 0.292394 Eh
Thermal correction to Energy 0.312181 Eh
Thermal correction to Enthalpy 0.313125 Eh
Thermal correction to Gibbs Free Energy 0.242857 Eh
Sum of electronic and zero-point Energies -1065.263613 Eh
Sum of electronic and thermal Energies -1065.243826 Eh
Sum of electronic and thermal Enthalpies -1065.242881 Eh
Sum of electronic and thermal Free Energies -1065.313150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9711 0.2485 0.2557 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5060 -127.6172 -135.7531 15.0889 6.5957 2.5828

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