GENERAL INFO

Title: 000090730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 1
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: -786.895870194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9305 0.9387 1.4966 5.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9720 -112.3754 -105.1359 -11.9885 -1.3153 -1.5017

JOB |

Energies

Energy Value Units
SCF Done: -786.895797487 Eh
Zero-point correction 0.290894 Eh
Thermal correction to Energy 0.308633 Eh
Thermal correction to Enthalpy 0.309577 Eh
Thermal correction to Gibbs Free Energy 0.244411 Eh
Sum of electronic and zero-point Energies -786.604904 Eh
Sum of electronic and thermal Energies -786.587165 Eh
Sum of electronic and thermal Enthalpies -786.586220 Eh
Sum of electronic and thermal Free Energies -786.651386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 -1.3981 -0.8907 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8319 -114.0920 -104.9335 11.7843 -0.4068 0.4264

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