GENERAL INFO

Title: 000058882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.85233626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9117 0.9797 -2.1578 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8985 -126.4965 -132.2329 2.0476 1.2815 -3.1109

JOB |

Energies

Energy Value Units
SCF Done: -1016.85233139 Eh
Zero-point correction 0.377465 Eh
Thermal correction to Energy 0.399655 Eh
Thermal correction to Enthalpy 0.400599 Eh
Thermal correction to Gibbs Free Energy 0.323984 Eh
Sum of electronic and zero-point Energies -1016.474867 Eh
Sum of electronic and thermal Energies -1016.452676 Eh
Sum of electronic and thermal Enthalpies -1016.451732 Eh
Sum of electronic and thermal Free Energies -1016.528348 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7596 -1.1754 -2.3235 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2692 -128.5258 -134.3648 1.9301 1.2165 -0.4095

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