GENERAL INFO

Title: 000070866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 6
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: -1009.28855979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 0.4927 -2.4625 2.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8534 -101.5296 -130.2423 6.3241 -7.9936 3.1624

JOB |

Energies

Energy Value Units
SCF Done: -1009.28853043 Eh
Zero-point correction 0.267555 Eh
Thermal correction to Energy 0.286752 Eh
Thermal correction to Enthalpy 0.287696 Eh
Thermal correction to Gibbs Free Energy 0.215049 Eh
Sum of electronic and zero-point Energies -1009.020976 Eh
Sum of electronic and thermal Energies -1009.001778 Eh
Sum of electronic and thermal Enthalpies -1009.000834 Eh
Sum of electronic and thermal Free Energies -1009.073482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 -0.6940 -2.4138 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6114 -102.4270 -129.5879 6.7390 6.9699 -5.5404

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