GENERAL INFO

Title: 000147266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78168
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: -862.028968117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 2.7298 1.8551 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4692 -110.2497 -122.4619 -11.4665 -8.9233 0.6889

JOB |

Energies

Energy Value Units
SCF Done: -862.028954458 Eh
Zero-point correction 0.294509 Eh
Thermal correction to Energy 0.313515 Eh
Thermal correction to Enthalpy 0.314459 Eh
Thermal correction to Gibbs Free Energy 0.244597 Eh
Sum of electronic and zero-point Energies -861.734445 Eh
Sum of electronic and thermal Energies -861.715439 Eh
Sum of electronic and thermal Enthalpies -861.714495 Eh
Sum of electronic and thermal Free Energies -861.784357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 2.7213 1.8830 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1155 -109.5923 -122.5401 -11.0748 -8.5610 1.0086

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