GENERAL INFO

Title: 000055281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1025.22343257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1216 -2.7687 0.2957 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6061 -106.1833 -115.0306 -7.2088 3.4825 6.2201

JOB |

Energies

Energy Value Units
SCF Done: -1025.22345258 Eh
Zero-point correction 0.255428 Eh
Thermal correction to Energy 0.274319 Eh
Thermal correction to Enthalpy 0.275263 Eh
Thermal correction to Gibbs Free Energy 0.208029 Eh
Sum of electronic and zero-point Energies -1024.968024 Eh
Sum of electronic and thermal Energies -1024.949134 Eh
Sum of electronic and thermal Enthalpies -1024.948189 Eh
Sum of electronic and thermal Free Energies -1025.015424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4807 -2.9338 0.4185 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4019 -114.7532 -111.7511 12.6584 -1.0648 -6.5060

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