GENERAL INFO

Title: 000212276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125472
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: -862.085565560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5231 1.1459 -1.3177 5.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7901 -113.5046 -122.2220 12.7026 7.8420 -5.4450

JOB |

Energies

Energy Value Units
SCF Done: -862.085475048 Eh
Zero-point correction 0.296684 Eh
Thermal correction to Energy 0.315534 Eh
Thermal correction to Enthalpy 0.316479 Eh
Thermal correction to Gibbs Free Energy 0.245983 Eh
Sum of electronic and zero-point Energies -861.788791 Eh
Sum of electronic and thermal Energies -861.769941 Eh
Sum of electronic and thermal Enthalpies -861.768996 Eh
Sum of electronic and thermal Free Energies -861.839492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 -1.1655 -1.9723 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2032 -116.3175 -119.1437 14.0869 -8.0197 5.2645

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