GENERAL INFO

Title: 000190354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1091.96482025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0852 2.3041 -2.9936 6.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8740 -139.1274 -133.4153 -14.7188 -5.3324 -8.3975

JOB |

Energies

Energy Value Units
SCF Done: -1091.96480742 Eh
Zero-point correction 0.381485 Eh
Thermal correction to Energy 0.405826 Eh
Thermal correction to Enthalpy 0.406770 Eh
Thermal correction to Gibbs Free Energy 0.324943 Eh
Sum of electronic and zero-point Energies -1091.583323 Eh
Sum of electronic and thermal Energies -1091.558982 Eh
Sum of electronic and thermal Enthalpies -1091.558037 Eh
Sum of electronic and thermal Free Energies -1091.639865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1604 -2.3633 -2.8136 6.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1393 -136.6711 -134.9340 -13.8234 6.2756 8.6696

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