GENERAL INFO

Title: 000027454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18555
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: -1016.88226394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8624 -0.4048 -1.7475 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6233 -129.2709 -133.4255 -1.3484 -2.2680 1.6699

JOB |

Energies

Energy Value Units
SCF Done: -1016.88217751 Eh
Zero-point correction 0.377911 Eh
Thermal correction to Energy 0.401009 Eh
Thermal correction to Enthalpy 0.401953 Eh
Thermal correction to Gibbs Free Energy 0.320853 Eh
Sum of electronic and zero-point Energies -1016.504266 Eh
Sum of electronic and thermal Energies -1016.481169 Eh
Sum of electronic and thermal Enthalpies -1016.480225 Eh
Sum of electronic and thermal Free Energies -1016.561324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8668 -0.1389 -1.7808 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6410 -129.8261 -132.7547 -1.1951 -2.3037 2.0409

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