GENERAL INFO

Title: 000056500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36459
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: -1016.83399099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 0.8940 -2.4149 4.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7617 -122.5494 -132.0087 0.4923 -6.7893 -8.8048

JOB |

Energies

Energy Value Units
SCF Done: -1016.83393037 Eh
Zero-point correction 0.377970 Eh
Thermal correction to Energy 0.399764 Eh
Thermal correction to Enthalpy 0.400708 Eh
Thermal correction to Gibbs Free Energy 0.324614 Eh
Sum of electronic and zero-point Energies -1016.455960 Eh
Sum of electronic and thermal Energies -1016.434167 Eh
Sum of electronic and thermal Enthalpies -1016.433223 Eh
Sum of electronic and thermal Free Energies -1016.509317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0969 1.1207 -2.3190 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8143 -121.7391 -132.8070 1.3313 -7.1986 -7.9607

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