GENERAL INFO

Title: 000226445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2
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: -862.069072968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5919 0.4150 2.3310 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2276 -111.2966 -114.9958 -0.7947 5.7468 6.5765

JOB |

Energies

Energy Value Units
SCF Done: -862.069091824 Eh
Zero-point correction 0.297627 Eh
Thermal correction to Energy 0.314504 Eh
Thermal correction to Enthalpy 0.315448 Eh
Thermal correction to Gibbs Free Energy 0.250656 Eh
Sum of electronic and zero-point Energies -861.771465 Eh
Sum of electronic and thermal Energies -861.754588 Eh
Sum of electronic and thermal Enthalpies -861.753644 Eh
Sum of electronic and thermal Free Energies -861.818436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3701 -2.1041 -1.3558 2.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5608 -105.7698 -119.4244 -4.1402 -4.9471 -1.3510

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