GENERAL INFO

Title: 000029032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22712
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: -1092.02876905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 4.5006 0.9323 4.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6684 -144.3737 -134.4325 -11.2543 1.8618 -4.6867

JOB |

Energies

Energy Value Units
SCF Done: -1092.02873762 Eh
Zero-point correction 0.380869 Eh
Thermal correction to Energy 0.406094 Eh
Thermal correction to Enthalpy 0.407038 Eh
Thermal correction to Gibbs Free Energy 0.321867 Eh
Sum of electronic and zero-point Energies -1091.647869 Eh
Sum of electronic and thermal Energies -1091.622644 Eh
Sum of electronic and thermal Enthalpies -1091.621700 Eh
Sum of electronic and thermal Free Energies -1091.706871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 4.4076 -1.2815 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5480 -143.8564 -135.6759 10.0375 1.1543 5.7260

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