GENERAL INFO

Title: 000245610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152335
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: -1015.64999857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1202 3.0745 0.8710 3.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8710 -124.1270 -144.6525 17.4722 3.9814 5.0547

JOB |

Energies

Energy Value Units
SCF Done: -1015.64996451 Eh
Zero-point correction 0.353971 Eh
Thermal correction to Energy 0.377278 Eh
Thermal correction to Enthalpy 0.378222 Eh
Thermal correction to Gibbs Free Energy 0.297390 Eh
Sum of electronic and zero-point Energies -1015.295994 Eh
Sum of electronic and thermal Energies -1015.272687 Eh
Sum of electronic and thermal Enthalpies -1015.271743 Eh
Sum of electronic and thermal Free Energies -1015.352574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 -3.1831 -0.2527 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8793 -123.3603 -145.3967 17.5909 3.0887 3.0940

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