GENERAL INFO

Title: 000156270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95683
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: -1016.89325482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1610 -0.2389 -0.3398 1.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1889 -134.6784 -131.1192 1.9060 -1.1591 -1.9968

JOB |

Energies

Energy Value Units
SCF Done: -1016.89328007 Eh
Zero-point correction 0.380343 Eh
Thermal correction to Energy 0.401902 Eh
Thermal correction to Enthalpy 0.402846 Eh
Thermal correction to Gibbs Free Energy 0.327361 Eh
Sum of electronic and zero-point Energies -1016.512938 Eh
Sum of electronic and thermal Energies -1016.491378 Eh
Sum of electronic and thermal Enthalpies -1016.490434 Eh
Sum of electronic and thermal Free Energies -1016.565920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 -0.2208 -0.3439 1.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2751 -134.8477 -131.0535 1.6959 -1.2374 -1.8814

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