GENERAL INFO

Title: 000214989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15FN2O3
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: -938.296477883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 1.3782 -0.0964 1.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9386 -120.3729 -110.5146 -8.4715 5.6954 -13.3498

JOB |

Energies

Energy Value Units
SCF Done: -938.296477624 Eh
Zero-point correction 0.265632 Eh
Thermal correction to Energy 0.283585 Eh
Thermal correction to Enthalpy 0.284529 Eh
Thermal correction to Gibbs Free Energy 0.216290 Eh
Sum of electronic and zero-point Energies -938.030845 Eh
Sum of electronic and thermal Energies -938.012892 Eh
Sum of electronic and thermal Enthalpies -938.011948 Eh
Sum of electronic and thermal Free Energies -938.080188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -1.0941 -0.8440 1.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3181 -103.3593 -128.1853 10.4349 1.4033 -6.4534

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