GENERAL INFO

Title: 000005685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 5
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: -1167.11895140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8343 -1.7322 -2.1815 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3370 -145.1265 -145.3681 -2.2469 -3.0819 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -1167.11898219 Eh
Zero-point correction 0.386990 Eh
Thermal correction to Energy 0.411880 Eh
Thermal correction to Enthalpy 0.412824 Eh
Thermal correction to Gibbs Free Energy 0.327466 Eh
Sum of electronic and zero-point Energies -1166.731992 Eh
Sum of electronic and thermal Energies -1166.707103 Eh
Sum of electronic and thermal Enthalpies -1166.706158 Eh
Sum of electronic and thermal Free Energies -1166.791517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8090 1.6291 2.2799 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8934 -145.0641 -145.5089 1.8324 2.8410 0.1100

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