GENERAL INFO

Title: 000056108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1241.14559037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 4.3092 -1.7124 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3756 -132.1232 -140.0632 0.3403 3.6789 -13.2098

JOB |

Energies

Energy Value Units
SCF Done: -1241.14561660 Eh
Zero-point correction 0.367140 Eh
Thermal correction to Energy 0.392755 Eh
Thermal correction to Enthalpy 0.393699 Eh
Thermal correction to Gibbs Free Energy 0.309248 Eh
Sum of electronic and zero-point Energies -1240.778477 Eh
Sum of electronic and thermal Energies -1240.752862 Eh
Sum of electronic and thermal Enthalpies -1240.751918 Eh
Sum of electronic and thermal Free Energies -1240.836369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1573 1.8922 1.4076 4.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6904 -141.4548 -143.5898 -10.5306 -6.9988 10.9594

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