GENERAL INFO

Title: 000269327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163689
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: -937.219945373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4731 0.7065 0.2168 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9882 -116.9131 -122.4635 7.8961 -0.1864 -2.0250

JOB |

Energies

Energy Value Units
SCF Done: -937.219913173 Eh
Zero-point correction 0.300944 Eh
Thermal correction to Energy 0.320345 Eh
Thermal correction to Enthalpy 0.321290 Eh
Thermal correction to Gibbs Free Energy 0.248608 Eh
Sum of electronic and zero-point Energies -936.918969 Eh
Sum of electronic and thermal Energies -936.899568 Eh
Sum of electronic and thermal Enthalpies -936.898624 Eh
Sum of electronic and thermal Free Energies -936.971306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 -0.2508 0.4646 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2846 -118.0817 -122.4431 5.4790 -4.1186 -2.2225

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