GENERAL INFO

Title: 000159229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1218.94285837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3777 0.2433 -0.1111 6.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3329 -161.1180 -149.0760 7.3947 9.9383 4.0652

JOB |

Energies

Energy Value Units
SCF Done: -1218.94285861 Eh
Zero-point correction 0.345452 Eh
Thermal correction to Energy 0.371493 Eh
Thermal correction to Enthalpy 0.372437 Eh
Thermal correction to Gibbs Free Energy 0.283630 Eh
Sum of electronic and zero-point Energies -1218.597406 Eh
Sum of electronic and thermal Energies -1218.571365 Eh
Sum of electronic and thermal Enthalpies -1218.570421 Eh
Sum of electronic and thermal Free Energies -1218.659229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2852 -1.1188 0.0769 6.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4716 -161.5044 -148.1787 -2.5804 -12.0473 0.3469

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