GENERAL INFO

Title: 000298547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187419
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: -937.210620078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2454 3.2151 0.2221 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5923 -126.4635 -124.3755 -1.2024 0.1055 0.0682

JOB |

Energies

Energy Value Units
SCF Done: -937.210628449 Eh
Zero-point correction 0.296505 Eh
Thermal correction to Energy 0.317926 Eh
Thermal correction to Enthalpy 0.318870 Eh
Thermal correction to Gibbs Free Energy 0.244974 Eh
Sum of electronic and zero-point Energies -936.914123 Eh
Sum of electronic and thermal Energies -936.892703 Eh
Sum of electronic and thermal Enthalpies -936.891759 Eh
Sum of electronic and thermal Free Energies -936.965655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2785 3.1790 0.0063 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9639 -126.2789 -124.3953 -1.2757 -0.0293 0.0139

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