GENERAL INFO

Title: 000228883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
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: -938.408658307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8578 -5.1712 -2.5368 5.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4914 -120.8372 -136.2313 -5.9452 3.9025 -9.7318

JOB |

Energies

Energy Value Units
SCF Done: -938.408666291 Eh
Zero-point correction 0.322681 Eh
Thermal correction to Energy 0.342933 Eh
Thermal correction to Enthalpy 0.343877 Eh
Thermal correction to Gibbs Free Energy 0.272682 Eh
Sum of electronic and zero-point Energies -938.085985 Eh
Sum of electronic and thermal Energies -938.065733 Eh
Sum of electronic and thermal Enthalpies -938.064789 Eh
Sum of electronic and thermal Free Energies -938.135984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7486 5.2861 -2.3265 5.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2316 -122.6904 -136.1885 -6.6902 -1.5246 9.1551

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