GENERAL INFO

Title: 000134511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1063.40643708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1239 0.6734 -3.3581 8.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0171 -98.9526 -125.9855 -2.3963 -8.1549 -7.1543

JOB |

Energies

Energy Value Units
SCF Done: -1063.40642257 Eh
Zero-point correction 0.263219 Eh
Thermal correction to Energy 0.283517 Eh
Thermal correction to Enthalpy 0.284461 Eh
Thermal correction to Gibbs Free Energy 0.211973 Eh
Sum of electronic and zero-point Energies -1063.143203 Eh
Sum of electronic and thermal Energies -1063.122905 Eh
Sum of electronic and thermal Enthalpies -1063.121961 Eh
Sum of electronic and thermal Free Energies -1063.194450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8699 -2.2014 -3.3086 8.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0561 -101.8933 -126.6896 -10.1985 5.8152 9.4995

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