GENERAL INFO

Title: 000058797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.83799267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 -1.4536 3.2092 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2369 -133.0031 -136.4481 3.0951 8.7420 -1.9988

JOB |

Energies

Energy Value Units
SCF Done: -1016.83796286 Eh
Zero-point correction 0.380732 Eh
Thermal correction to Energy 0.400805 Eh
Thermal correction to Enthalpy 0.401749 Eh
Thermal correction to Gibbs Free Energy 0.330712 Eh
Sum of electronic and zero-point Energies -1016.457230 Eh
Sum of electronic and thermal Energies -1016.437158 Eh
Sum of electronic and thermal Enthalpies -1016.436214 Eh
Sum of electronic and thermal Free Energies -1016.507251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5241 -1.8358 -2.9519 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7136 -132.6276 -137.6349 -2.1041 8.5933 1.6313

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