GENERAL INFO

Title: 000023303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1205.43009954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7902 1.1122 -0.9769 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6078 -145.2125 -150.3373 -4.7034 -9.4841 14.2106

JOB |

Energies

Energy Value Units
SCF Done: -1205.43009566 Eh
Zero-point correction 0.406549 Eh
Thermal correction to Energy 0.431414 Eh
Thermal correction to Enthalpy 0.432358 Eh
Thermal correction to Gibbs Free Energy 0.352966 Eh
Sum of electronic and zero-point Energies -1205.023546 Eh
Sum of electronic and thermal Energies -1204.998681 Eh
Sum of electronic and thermal Enthalpies -1204.997737 Eh
Sum of electronic and thermal Free Energies -1205.077129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7837 -1.1355 -0.9820 5.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1371 -144.7367 -150.6449 -4.7778 9.0542 -14.1826

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