GENERAL INFO

Title: 000206094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124324
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: -1015.70162463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7806 -4.3110 -1.3637 4.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2671 -137.4713 -137.9928 9.4222 -2.8614 2.8952

JOB |

Energies

Energy Value Units
SCF Done: -1015.70159502 Eh
Zero-point correction 0.356145 Eh
Thermal correction to Energy 0.378312 Eh
Thermal correction to Enthalpy 0.379256 Eh
Thermal correction to Gibbs Free Energy 0.303328 Eh
Sum of electronic and zero-point Energies -1015.345450 Eh
Sum of electronic and thermal Energies -1015.323283 Eh
Sum of electronic and thermal Enthalpies -1015.322339 Eh
Sum of electronic and thermal Free Energies -1015.398267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 4.2081 1.6716 4.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9398 -139.1266 -137.4498 -9.6802 0.1833 3.5482

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