GENERAL INFO

Title: 000258484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160971
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: -862.038178855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9601 -0.1103 1.5294 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1027 -109.6668 -111.4366 -0.9345 7.2264 -1.2725

JOB |

Energies

Energy Value Units
SCF Done: -862.038186748 Eh
Zero-point correction 0.294437 Eh
Thermal correction to Energy 0.313577 Eh
Thermal correction to Enthalpy 0.314521 Eh
Thermal correction to Gibbs Free Energy 0.243394 Eh
Sum of electronic and zero-point Energies -861.743749 Eh
Sum of electronic and thermal Energies -861.724610 Eh
Sum of electronic and thermal Enthalpies -861.723666 Eh
Sum of electronic and thermal Free Energies -861.794792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 -0.1377 -1.4063 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7516 -109.3692 -111.2820 0.3042 6.1235 1.3825

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