GENERAL INFO

Title: 000226517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO3
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: -1015.68880592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 -2.8138 -1.7249 3.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7775 -140.8665 -131.0682 8.3591 5.9544 -0.9475

JOB |

Energies

Energy Value Units
SCF Done: -1015.68875393 Eh
Zero-point correction 0.356715 Eh
Thermal correction to Energy 0.378246 Eh
Thermal correction to Enthalpy 0.379190 Eh
Thermal correction to Gibbs Free Energy 0.305080 Eh
Sum of electronic and zero-point Energies -1015.332039 Eh
Sum of electronic and thermal Energies -1015.310508 Eh
Sum of electronic and thermal Enthalpies -1015.309564 Eh
Sum of electronic and thermal Free Energies -1015.383674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 -3.3077 0.5826 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0153 -138.6970 -134.5945 8.9791 -1.0595 5.2079

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