GENERAL INFO

Title: 000015541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -1182.45444032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7200 -0.8869 4.4037 5.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5230 -134.9248 -137.7836 -10.9265 4.9301 -4.7394

JOB |

Energies

Energy Value Units
SCF Done: -1182.45442176 Eh
Zero-point correction 0.384113 Eh
Thermal correction to Energy 0.407585 Eh
Thermal correction to Enthalpy 0.408529 Eh
Thermal correction to Gibbs Free Energy 0.332405 Eh
Sum of electronic and zero-point Energies -1182.070309 Eh
Sum of electronic and thermal Energies -1182.046837 Eh
Sum of electronic and thermal Enthalpies -1182.045892 Eh
Sum of electronic and thermal Free Energies -1182.122017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7176 0.8493 4.4132 5.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7089 -134.6154 -137.9570 -10.8031 -4.2564 4.7686

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