GENERAL INFO

Title: 000191372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115199
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: -988.421122045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3232 -1.4008 0.4908 1.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0488 -115.6162 -115.2682 19.2348 -7.5475 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -988.421089984 Eh
Zero-point correction 0.273644 Eh
Thermal correction to Energy 0.292804 Eh
Thermal correction to Enthalpy 0.293749 Eh
Thermal correction to Gibbs Free Energy 0.224739 Eh
Sum of electronic and zero-point Energies -988.147446 Eh
Sum of electronic and thermal Energies -988.128286 Eh
Sum of electronic and thermal Enthalpies -988.127341 Eh
Sum of electronic and thermal Free Energies -988.196351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 1.6810 0.4160 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0611 -108.6010 -114.7321 14.1059 2.1333 1.6268

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