GENERAL INFO

Title: 000041352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1242.31825448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1638 1.7984 -0.0595 5.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4187 -141.8995 -154.8038 -11.4974 2.9109 -12.6158

JOB |

Energies

Energy Value Units
SCF Done: -1242.31820126 Eh
Zero-point correction 0.389431 Eh
Thermal correction to Energy 0.415506 Eh
Thermal correction to Enthalpy 0.416450 Eh
Thermal correction to Gibbs Free Energy 0.330413 Eh
Sum of electronic and zero-point Energies -1241.928770 Eh
Sum of electronic and thermal Energies -1241.902696 Eh
Sum of electronic and thermal Enthalpies -1241.901752 Eh
Sum of electronic and thermal Free Energies -1241.987789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2730 -1.3571 0.5008 5.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9653 -138.7093 -156.2445 12.4983 -0.9291 -10.8725

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