GENERAL INFO

Title: 000298303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO10
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: -1312.14043207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2949 1.2174 -0.2892 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1774 -140.2524 -129.3914 -1.1845 -0.0886 -12.4576

JOB |

Energies

Energy Value Units
SCF Done: -1312.14041527 Eh
Zero-point correction 0.323966 Eh
Thermal correction to Energy 0.350782 Eh
Thermal correction to Enthalpy 0.351726 Eh
Thermal correction to Gibbs Free Energy 0.262468 Eh
Sum of electronic and zero-point Energies -1311.816449 Eh
Sum of electronic and thermal Energies -1311.789634 Eh
Sum of electronic and thermal Enthalpies -1311.788689 Eh
Sum of electronic and thermal Free Energies -1311.877947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6981 1.7103 -1.4896 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0240 -122.7034 -148.2836 -6.8703 0.2127 2.3481

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