GENERAL INFO

Title: 000101531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 2
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: -862.047149597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 2.1458 0.0461 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5092 -138.7962 -102.9827 -10.3357 20.4014 3.7392

JOB |

Energies

Energy Value Units
SCF Done: -862.047229615 Eh
Zero-point correction 0.294303 Eh
Thermal correction to Energy 0.313379 Eh
Thermal correction to Enthalpy 0.314323 Eh
Thermal correction to Gibbs Free Energy 0.245414 Eh
Sum of electronic and zero-point Energies -861.752926 Eh
Sum of electronic and thermal Energies -861.733850 Eh
Sum of electronic and thermal Enthalpies -861.732906 Eh
Sum of electronic and thermal Free Energies -861.801815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8708 -2.2716 0.2176 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2898 -139.7473 -107.5973 7.4576 -20.7945 6.9873

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