GENERAL INFO

Title: 000147036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1139.60130411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 1.8007 0.2083 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6529 -139.2541 -130.2809 11.9633 1.4924 7.5144

JOB |

Energies

Energy Value Units
SCF Done: -1139.60131521 Eh
Zero-point correction 0.287536 Eh
Thermal correction to Energy 0.309259 Eh
Thermal correction to Enthalpy 0.310204 Eh
Thermal correction to Gibbs Free Energy 0.234044 Eh
Sum of electronic and zero-point Energies -1139.313779 Eh
Sum of electronic and thermal Energies -1139.292056 Eh
Sum of electronic and thermal Enthalpies -1139.291112 Eh
Sum of electronic and thermal Free Energies -1139.367271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8734 1.7565 -0.2305 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9899 -139.0207 -130.0252 -13.1691 1.6917 -7.4449

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