GENERAL INFO

Title: 000253446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15FN2O3
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: -1014.34778425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1920 4.4436 3.5575 6.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0832 -123.7105 -124.1121 -12.3875 -11.0798 -5.0136

JOB |

Energies

Energy Value Units
SCF Done: -1014.34777939 Eh
Zero-point correction 0.273469 Eh
Thermal correction to Energy 0.293562 Eh
Thermal correction to Enthalpy 0.294506 Eh
Thermal correction to Gibbs Free Energy 0.222813 Eh
Sum of electronic and zero-point Energies -1014.074310 Eh
Sum of electronic and thermal Energies -1014.054218 Eh
Sum of electronic and thermal Enthalpies -1014.053274 Eh
Sum of electronic and thermal Free Energies -1014.124966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5475 5.8966 0.2117 6.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0696 -125.8155 -119.5888 -15.9756 -2.3618 -2.8357

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