GENERAL INFO

Title: 000052752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -913.317503752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 1.9282 -0.1756 1.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9732 -97.2147 -112.4551 2.2668 24.0957 -1.3385

JOB |

Energies

Energy Value Units
SCF Done: -913.317555289 Eh
Zero-point correction 0.281119 Eh
Thermal correction to Energy 0.300859 Eh
Thermal correction to Enthalpy 0.301804 Eh
Thermal correction to Gibbs Free Energy 0.230337 Eh
Sum of electronic and zero-point Energies -913.036436 Eh
Sum of electronic and thermal Energies -913.016696 Eh
Sum of electronic and thermal Enthalpies -913.015752 Eh
Sum of electronic and thermal Free Energies -913.087219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 1.9363 -0.0077 1.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3162 -97.7502 -109.2264 0.1411 25.2999 -0.0416

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