GENERAL INFO

Title: 000025350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17599
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: -862.036541148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2342 0.7323 2.3958 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6125 -117.7304 -113.9095 -3.3523 11.2660 -3.9872

JOB |

Energies

Energy Value Units
SCF Done: -862.036554579 Eh
Zero-point correction 0.297896 Eh
Thermal correction to Energy 0.315305 Eh
Thermal correction to Enthalpy 0.316249 Eh
Thermal correction to Gibbs Free Energy 0.251101 Eh
Sum of electronic and zero-point Energies -861.738659 Eh
Sum of electronic and thermal Energies -861.721249 Eh
Sum of electronic and thermal Enthalpies -861.720305 Eh
Sum of electronic and thermal Free Energies -861.785453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 0.2545 -2.5164 2.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8318 -116.3101 -116.1779 5.0824 9.8078 4.2737

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