GENERAL INFO

Title: 000048237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30585
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: -1016.86768575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9699 -0.7195 0.0782 1.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7160 -135.5457 -130.0332 4.3680 -4.2063 2.0619

JOB |

Energies

Energy Value Units
SCF Done: -1016.86762797 Eh
Zero-point correction 0.376584 Eh
Thermal correction to Energy 0.399233 Eh
Thermal correction to Enthalpy 0.400177 Eh
Thermal correction to Gibbs Free Energy 0.322440 Eh
Sum of electronic and zero-point Energies -1016.491044 Eh
Sum of electronic and thermal Energies -1016.468395 Eh
Sum of electronic and thermal Enthalpies -1016.467451 Eh
Sum of electronic and thermal Free Energies -1016.545188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0123 0.6632 -0.0053 1.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5742 -136.2413 -129.7067 3.5934 3.4528 -1.7345

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