GENERAL INFO

Title: 000017212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1064.34409030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5540 6.0814 -0.8863 7.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5022 -128.3593 -127.9441 0.3664 2.1009 0.3171

JOB |

Energies

Energy Value Units
SCF Done: -1064.34396521 Eh
Zero-point correction 0.278261 Eh
Thermal correction to Energy 0.300081 Eh
Thermal correction to Enthalpy 0.301025 Eh
Thermal correction to Gibbs Free Energy 0.226354 Eh
Sum of electronic and zero-point Energies -1064.065704 Eh
Sum of electronic and thermal Energies -1064.043884 Eh
Sum of electronic and thermal Enthalpies -1064.042940 Eh
Sum of electronic and thermal Free Energies -1064.117611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1483 6.3142 -0.7904 7.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2169 -129.4833 -127.5930 1.0759 1.9081 0.1775

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