GENERAL INFO

Title: 000249880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152997
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: -862.075563171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3562 -0.0779 -0.9906 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9494 -127.5293 -105.5235 7.6522 -1.3378 0.2543

JOB |

Energies

Energy Value Units
SCF Done: -862.075537784 Eh
Zero-point correction 0.296186 Eh
Thermal correction to Energy 0.314691 Eh
Thermal correction to Enthalpy 0.315635 Eh
Thermal correction to Gibbs Free Energy 0.245965 Eh
Sum of electronic and zero-point Energies -861.779352 Eh
Sum of electronic and thermal Energies -861.760847 Eh
Sum of electronic and thermal Enthalpies -861.759903 Eh
Sum of electronic and thermal Free Energies -861.829572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 0.1729 -1.1508 1.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6944 -127.0990 -108.1981 -3.6138 0.1540 7.3457

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