GENERAL INFO

Title: 000065662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -862.079416754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1597 2.7271 1.7730 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7834 -119.3110 -109.0246 -7.6759 -4.9191 0.1576

JOB |

Energies

Energy Value Units
SCF Done: -862.079493498 Eh
Zero-point correction 0.298012 Eh
Thermal correction to Energy 0.315712 Eh
Thermal correction to Enthalpy 0.316656 Eh
Thermal correction to Gibbs Free Energy 0.252051 Eh
Sum of electronic and zero-point Energies -861.781481 Eh
Sum of electronic and thermal Energies -861.763782 Eh
Sum of electronic and thermal Enthalpies -861.762838 Eh
Sum of electronic and thermal Free Energies -861.827443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0575 -1.3591 -3.0604 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7019 -116.3686 -112.1777 3.6316 8.1753 -4.4981

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