GENERAL INFO

Title: 000013783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1178.76437034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2004 4.7399 -0.1286 7.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0197 -138.7230 -137.0517 -1.8705 7.9374 -2.8454

JOB |

Energies

Energy Value Units
SCF Done: -1178.76435967 Eh
Zero-point correction 0.311315 Eh
Thermal correction to Energy 0.335613 Eh
Thermal correction to Enthalpy 0.336558 Eh
Thermal correction to Gibbs Free Energy 0.253770 Eh
Sum of electronic and zero-point Energies -1178.453044 Eh
Sum of electronic and thermal Energies -1178.428746 Eh
Sum of electronic and thermal Enthalpies -1178.427802 Eh
Sum of electronic and thermal Free Energies -1178.510589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7983 5.1483 -0.0374 7.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8776 -139.8789 -138.8226 4.2314 7.7252 2.2028

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