GENERAL INFO

Title: 000196676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 7
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: -1140.82266029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0973 -0.3996 2.5537 5.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3721 -131.4670 -132.7503 -15.2264 -4.6526 9.7212

JOB |

Energies

Energy Value Units
SCF Done: -1140.82268249 Eh
Zero-point correction 0.309088 Eh
Thermal correction to Energy 0.331906 Eh
Thermal correction to Enthalpy 0.332850 Eh
Thermal correction to Gibbs Free Energy 0.254466 Eh
Sum of electronic and zero-point Energies -1140.513595 Eh
Sum of electronic and thermal Energies -1140.490777 Eh
Sum of electronic and thermal Enthalpies -1140.489833 Eh
Sum of electronic and thermal Free Energies -1140.568216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2050 0.2716 2.3454 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1653 -132.8566 -133.4546 -16.3166 -3.8042 9.4911

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