GENERAL INFO

Title: 000060790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 5
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: -1298.57579270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6346 -4.4650 0.9285 5.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9845 -179.9824 -161.6106 -25.7968 -7.1065 -2.5982

JOB |

Energies

Energy Value Units
SCF Done: -1298.57580478 Eh
Zero-point correction 0.415987 Eh
Thermal correction to Energy 0.442925 Eh
Thermal correction to Enthalpy 0.443869 Eh
Thermal correction to Gibbs Free Energy 0.354218 Eh
Sum of electronic and zero-point Energies -1298.159818 Eh
Sum of electronic and thermal Energies -1298.132880 Eh
Sum of electronic and thermal Enthalpies -1298.131936 Eh
Sum of electronic and thermal Free Energies -1298.221587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8338 4.3541 -0.8627 5.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3358 -176.9867 -161.1102 26.4999 7.6816 -1.4893

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