GENERAL INFO

Title: 000195764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.87333347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3336 -1.7473 -0.3706 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8688 -135.9759 -137.3527 -13.4972 -2.2582 -1.6271

JOB |

Energies

Energy Value Units
SCF Done: -1017.87326583 Eh
Zero-point correction 0.388124 Eh
Thermal correction to Energy 0.410036 Eh
Thermal correction to Enthalpy 0.410980 Eh
Thermal correction to Gibbs Free Energy 0.333049 Eh
Sum of electronic and zero-point Energies -1017.485142 Eh
Sum of electronic and thermal Energies -1017.463230 Eh
Sum of electronic and thermal Enthalpies -1017.462286 Eh
Sum of electronic and thermal Free Energies -1017.540217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 1.8279 0.4504 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0376 -137.0199 -137.5570 13.8369 2.7880 -2.2089

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