GENERAL INFO

Title: 000259596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O7
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: -1177.78793419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0197 0.3569 -3.0156 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4364 -117.8680 -133.9648 8.2987 -19.1044 7.7896

JOB |

Energies

Energy Value Units
SCF Done: -1177.78791857 Eh
Zero-point correction 0.294092 Eh
Thermal correction to Energy 0.317168 Eh
Thermal correction to Enthalpy 0.318112 Eh
Thermal correction to Gibbs Free Energy 0.234466 Eh
Sum of electronic and zero-point Energies -1177.493826 Eh
Sum of electronic and thermal Energies -1177.470751 Eh
Sum of electronic and thermal Enthalpies -1177.469807 Eh
Sum of electronic and thermal Free Energies -1177.553453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0819 0.5820 2.9372 3.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5791 -115.2803 -138.1415 -3.3105 19.6410 3.5431

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