GENERAL INFO

Title: 000146980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -988.436208339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 3.3438 2.6322 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2880 -104.0551 -112.8005 -5.5439 -10.3511 8.3569

JOB |

Energies

Energy Value Units
SCF Done: -988.436226081 Eh
Zero-point correction 0.274502 Eh
Thermal correction to Energy 0.293049 Eh
Thermal correction to Enthalpy 0.293993 Eh
Thermal correction to Gibbs Free Energy 0.227359 Eh
Sum of electronic and zero-point Energies -988.161724 Eh
Sum of electronic and thermal Energies -988.143177 Eh
Sum of electronic and thermal Enthalpies -988.142233 Eh
Sum of electronic and thermal Free Energies -988.208867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5693 3.3907 2.8055 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1991 -104.6327 -111.6075 0.7343 -7.3411 9.6164

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