GENERAL INFO

Title: 000193705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115841
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: -862.082985083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7714 -1.8316 1.4419 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6737 -104.5675 -122.0015 -14.1507 1.5984 -0.8086

JOB |

Energies

Energy Value Units
SCF Done: -862.082936387 Eh
Zero-point correction 0.299468 Eh
Thermal correction to Energy 0.316027 Eh
Thermal correction to Enthalpy 0.316971 Eh
Thermal correction to Gibbs Free Energy 0.256616 Eh
Sum of electronic and zero-point Energies -861.783469 Eh
Sum of electronic and thermal Energies -861.766909 Eh
Sum of electronic and thermal Enthalpies -861.765965 Eh
Sum of electronic and thermal Free Energies -861.826321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6991 1.8537 1.4502 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5990 -105.3798 -122.0512 -14.1837 -1.6834 0.8649

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