GENERAL INFO

Title: 000166909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -1234.41443394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 -0.6696 -2.5399 2.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5349 -120.7690 -131.2679 13.3935 -0.9426 1.8257

JOB |

Energies

Energy Value Units
SCF Done: -1234.41441198 Eh
Zero-point correction 0.343936 Eh
Thermal correction to Energy 0.370334 Eh
Thermal correction to Enthalpy 0.371278 Eh
Thermal correction to Gibbs Free Energy 0.279056 Eh
Sum of electronic and zero-point Energies -1234.070475 Eh
Sum of electronic and thermal Energies -1234.044078 Eh
Sum of electronic and thermal Enthalpies -1234.043134 Eh
Sum of electronic and thermal Free Energies -1234.135356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0994 -0.7386 -2.5216 2.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0614 -121.1115 -131.5887 13.4558 -1.2176 1.6919

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