GENERAL INFO

Title: 000129346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1085.50937875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3750 -1.9948 0.2554 4.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7552 -119.3700 -125.6236 4.8919 1.8076 3.5567

JOB |

Energies

Energy Value Units
SCF Done: -1085.50935911 Eh
Zero-point correction 0.293090 Eh
Thermal correction to Energy 0.313633 Eh
Thermal correction to Enthalpy 0.314577 Eh
Thermal correction to Gibbs Free Energy 0.242744 Eh
Sum of electronic and zero-point Energies -1085.216269 Eh
Sum of electronic and thermal Energies -1085.195726 Eh
Sum of electronic and thermal Enthalpies -1085.194782 Eh
Sum of electronic and thermal Free Energies -1085.266615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5304 -1.0167 -1.2742 4.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2057 -118.7579 -127.0267 -2.6759 -1.1678 1.1019

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