GENERAL INFO

Title: 000226783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143725
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: -862.064335218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 1.1574 -2.6979 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9482 -124.2565 -119.7062 12.0798 -0.8950 6.1979

JOB |

Energies

Energy Value Units
SCF Done: -862.064334154 Eh
Zero-point correction 0.293714 Eh
Thermal correction to Energy 0.313170 Eh
Thermal correction to Enthalpy 0.314115 Eh
Thermal correction to Gibbs Free Energy 0.242509 Eh
Sum of electronic and zero-point Energies -861.770621 Eh
Sum of electronic and thermal Energies -861.751164 Eh
Sum of electronic and thermal Enthalpies -861.750220 Eh
Sum of electronic and thermal Free Energies -861.821825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5392 -2.0981 2.0696 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3444 -116.1971 -128.5375 -2.6814 -10.8740 2.4128

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