GENERAL INFO

Title: 000171394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 9
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: -1314.33839601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8150 -0.5187 0.0439 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4576 -140.2878 -145.6633 5.9512 -6.4572 -0.9322

JOB |

Energies

Energy Value Units
SCF Done: -1314.33849744 Eh
Zero-point correction 0.357390 Eh
Thermal correction to Energy 0.382476 Eh
Thermal correction to Enthalpy 0.383420 Eh
Thermal correction to Gibbs Free Energy 0.302710 Eh
Sum of electronic and zero-point Energies -1313.981108 Eh
Sum of electronic and thermal Energies -1313.956021 Eh
Sum of electronic and thermal Enthalpies -1313.955077 Eh
Sum of electronic and thermal Free Energies -1314.035787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7975 -0.5785 0.0380 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9624 -140.9404 -145.0060 4.7892 -7.5614 -1.3085

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