GENERAL INFO

Title: 000130438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1524.34776950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0902 2.6053 2.6410 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8203 -148.0189 -180.7172 -5.0320 11.0435 -13.8581

JOB |

Energies

Energy Value Units
SCF Done: -1524.34776735 Eh
Zero-point correction 0.439388 Eh
Thermal correction to Energy 0.471939 Eh
Thermal correction to Enthalpy 0.472884 Eh
Thermal correction to Gibbs Free Energy 0.372048 Eh
Sum of electronic and zero-point Energies -1523.908379 Eh
Sum of electronic and thermal Energies -1523.875828 Eh
Sum of electronic and thermal Enthalpies -1523.874884 Eh
Sum of electronic and thermal Free Energies -1523.975720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 2.7596 2.6645 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1284 -146.3443 -180.7013 0.6822 7.7130 -15.4812

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