GENERAL INFO

Title: 000146766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 7
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: -1063.58967594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 1.8888 -1.1057 2.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7354 -115.5967 -114.9788 1.0798 7.1050 14.5356

JOB |

Energies

Energy Value Units
SCF Done: -1063.58955195 Eh
Zero-point correction 0.276534 Eh
Thermal correction to Energy 0.297143 Eh
Thermal correction to Enthalpy 0.298087 Eh
Thermal correction to Gibbs Free Energy 0.224122 Eh
Sum of electronic and zero-point Energies -1063.313018 Eh
Sum of electronic and thermal Energies -1063.292409 Eh
Sum of electronic and thermal Enthalpies -1063.291465 Eh
Sum of electronic and thermal Free Energies -1063.365430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7137 -0.5396 -1.9986 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5554 -105.1803 -124.5137 4.0037 -11.3373 -0.1127

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