GENERAL INFO

Title: 000215153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5
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: -951.261017433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1126 5.1767 2.6352 9.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2293 -109.8818 -107.8160 -13.1123 -1.7768 1.7523

JOB |

Energies

Energy Value Units
SCF Done: -951.260920395 Eh
Zero-point correction 0.274128 Eh
Thermal correction to Energy 0.293088 Eh
Thermal correction to Enthalpy 0.294032 Eh
Thermal correction to Gibbs Free Energy 0.224502 Eh
Sum of electronic and zero-point Energies -950.986792 Eh
Sum of electronic and thermal Energies -950.967832 Eh
Sum of electronic and thermal Enthalpies -950.966888 Eh
Sum of electronic and thermal Free Energies -951.036418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9539 5.7868 -1.5783 9.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4176 -108.4982 -108.5081 11.2844 1.1000 -2.1397

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