GENERAL INFO

Title: 000239374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154006
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: -937.234647126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 -1.5277 0.0233 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9459 -123.7925 -128.0186 3.9961 0.0197 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -937.234647042 Eh
Zero-point correction 0.300954 Eh
Thermal correction to Energy 0.319686 Eh
Thermal correction to Enthalpy 0.320630 Eh
Thermal correction to Gibbs Free Energy 0.251741 Eh
Sum of electronic and zero-point Energies -936.933693 Eh
Sum of electronic and thermal Energies -936.914961 Eh
Sum of electronic and thermal Enthalpies -936.914017 Eh
Sum of electronic and thermal Free Energies -936.982906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 1.5283 0.0165 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4372 -123.8265 -128.0191 4.1559 0.0250 0.0292

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