GENERAL INFO

Title: 000156297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1243.48425500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 4.0342 -1.1128 4.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9832 -143.1155 -138.4905 -6.0958 -10.3714 9.7803

JOB |

Energies

Energy Value Units
SCF Done: -1243.48414453 Eh
Zero-point correction 0.412705 Eh
Thermal correction to Energy 0.439303 Eh
Thermal correction to Enthalpy 0.440247 Eh
Thermal correction to Gibbs Free Energy 0.354802 Eh
Sum of electronic and zero-point Energies -1243.071439 Eh
Sum of electronic and thermal Energies -1243.044842 Eh
Sum of electronic and thermal Enthalpies -1243.043898 Eh
Sum of electronic and thermal Free Energies -1243.129343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9982 -2.3877 -1.7147 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2157 -160.1779 -141.0441 -12.6291 13.3423 -0.8022

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