GENERAL INFO

Title: 000169013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102962
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: -1016.74990518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3889 1.1162 -1.8112 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1734 -126.3012 -132.9802 -5.5164 0.9899 7.2884

JOB |

Energies

Energy Value Units
SCF Done: -1016.74992563 Eh
Zero-point correction 0.379047 Eh
Thermal correction to Energy 0.400449 Eh
Thermal correction to Enthalpy 0.401393 Eh
Thermal correction to Gibbs Free Energy 0.330516 Eh
Sum of electronic and zero-point Energies -1016.370878 Eh
Sum of electronic and thermal Energies -1016.349477 Eh
Sum of electronic and thermal Enthalpies -1016.348533 Eh
Sum of electronic and thermal Free Energies -1016.419410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5221 -0.1217 -1.8965 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2191 -128.0389 -133.1730 -2.2834 0.4144 -6.9822

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