GENERAL INFO

Title: 000127151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67738
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: -1016.86304266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1003 -1.8546 -0.9640 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8914 -128.2006 -119.2451 0.8764 3.0254 7.1579

JOB |

Energies

Energy Value Units
SCF Done: -1016.86302345 Eh
Zero-point correction 0.380941 Eh
Thermal correction to Energy 0.402444 Eh
Thermal correction to Enthalpy 0.403388 Eh
Thermal correction to Gibbs Free Energy 0.328475 Eh
Sum of electronic and zero-point Energies -1016.482083 Eh
Sum of electronic and thermal Energies -1016.460580 Eh
Sum of electronic and thermal Enthalpies -1016.459636 Eh
Sum of electronic and thermal Free Energies -1016.534549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1872 1.5623 -0.7257 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6947 -121.7253 -130.9854 -6.0499 -3.5087 2.3691

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