GENERAL INFO

Title: 000206510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124018
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: -1015.71113463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1224 -3.5788 0.1505 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6038 -129.3920 -135.5482 -7.5193 -2.3392 1.1240

JOB |

Energies

Energy Value Units
SCF Done: -1015.71112256 Eh
Zero-point correction 0.360593 Eh
Thermal correction to Energy 0.380738 Eh
Thermal correction to Enthalpy 0.381682 Eh
Thermal correction to Gibbs Free Energy 0.310094 Eh
Sum of electronic and zero-point Energies -1015.350529 Eh
Sum of electronic and thermal Energies -1015.330384 Eh
Sum of electronic and thermal Enthalpies -1015.329440 Eh
Sum of electronic and thermal Free Energies -1015.401028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1518 3.5665 -0.2096 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7084 -129.2833 -135.5839 7.1877 2.2261 0.9620

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