GENERAL INFO

Title: 000097177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -1122.38437832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6089 -3.9371 -0.5182 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4594 -128.2912 -126.8207 -1.5449 -20.6897 6.0013

JOB |

Energies

Energy Value Units
SCF Done: -1122.38433960 Eh
Zero-point correction 0.275546 Eh
Thermal correction to Energy 0.295809 Eh
Thermal correction to Enthalpy 0.296753 Eh
Thermal correction to Gibbs Free Energy 0.224896 Eh
Sum of electronic and zero-point Energies -1122.108793 Eh
Sum of electronic and thermal Energies -1122.088531 Eh
Sum of electronic and thermal Enthalpies -1122.087587 Eh
Sum of electronic and thermal Free Energies -1122.159444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4859 3.1325 -2.6139 5.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6548 -125.4843 -138.4387 8.9600 8.7697 -1.0198

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