GENERAL INFO

Title: 000053278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1357.63717699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6695 -4.0478 0.8094 7.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4957 -178.3987 -161.8877 15.0001 -18.3924 11.0671

JOB |

Energies

Energy Value Units
SCF Done: -1357.63715503 Eh
Zero-point correction 0.428053 Eh
Thermal correction to Energy 0.458185 Eh
Thermal correction to Enthalpy 0.459129 Eh
Thermal correction to Gibbs Free Energy 0.364715 Eh
Sum of electronic and zero-point Energies -1357.209102 Eh
Sum of electronic and thermal Energies -1357.178970 Eh
Sum of electronic and thermal Enthalpies -1357.178026 Eh
Sum of electronic and thermal Free Energies -1357.272440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8600 -3.6967 -1.0898 7.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6181 -176.2720 -163.8793 -14.9696 -19.5155 -10.7099

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