GENERAL INFO

Title: 000044076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 8
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: -1138.67162012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2282 1.0182 0.6138 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8975 -111.9769 -125.7521 -10.6684 9.1404 4.5765

JOB |

Energies

Energy Value Units
SCF Done: -1138.67162395 Eh
Zero-point correction 0.276829 Eh
Thermal correction to Energy 0.299532 Eh
Thermal correction to Enthalpy 0.300476 Eh
Thermal correction to Gibbs Free Energy 0.219316 Eh
Sum of electronic and zero-point Energies -1138.394795 Eh
Sum of electronic and thermal Energies -1138.372092 Eh
Sum of electronic and thermal Enthalpies -1138.371148 Eh
Sum of electronic and thermal Free Energies -1138.452308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3304 0.9269 -0.7052 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3096 -111.1893 -125.2362 11.4864 8.0160 -5.5305

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