GENERAL INFO

Title: 000212910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
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: -1016.93425532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0742 -0.5936 -0.9672 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6873 -128.6668 -139.3847 3.6461 -12.8480 -7.0969

JOB |

Energies

Energy Value Units
SCF Done: -1016.93422397 Eh
Zero-point correction 0.378188 Eh
Thermal correction to Energy 0.400339 Eh
Thermal correction to Enthalpy 0.401283 Eh
Thermal correction to Gibbs Free Energy 0.325480 Eh
Sum of electronic and zero-point Energies -1016.556036 Eh
Sum of electronic and thermal Energies -1016.533885 Eh
Sum of electronic and thermal Enthalpies -1016.532941 Eh
Sum of electronic and thermal Free Energies -1016.608744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1630 0.3436 0.8918 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6816 -126.0164 -144.4816 -6.9969 7.7157 -1.4817

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