GENERAL INFO

Title: 000234647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.145401073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9036 -2.9387 -2.4485 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8746 -126.8963 -120.4723 16.3548 -2.4715 -3.0759

JOB |

Energies

Energy Value Units
SCF Done: -937.145355702 Eh
Zero-point correction 0.300229 Eh
Thermal correction to Energy 0.319560 Eh
Thermal correction to Enthalpy 0.320505 Eh
Thermal correction to Gibbs Free Energy 0.249149 Eh
Sum of electronic and zero-point Energies -936.845126 Eh
Sum of electronic and thermal Energies -936.825795 Eh
Sum of electronic and thermal Enthalpies -936.824851 Eh
Sum of electronic and thermal Free Energies -936.896207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6746 -3.1783 2.7748 4.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8621 -135.8977 -121.5451 -4.8956 -1.8413 3.2197

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