GENERAL INFO

Title: 000255041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2O3
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: -1011.94234363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3408 -2.5631 -0.0075 7.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0039 -121.0654 -120.9787 2.0043 -0.0252 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1011.94234464 Eh
Zero-point correction 0.231203 Eh
Thermal correction to Energy 0.248033 Eh
Thermal correction to Enthalpy 0.248977 Eh
Thermal correction to Gibbs Free Energy 0.185749 Eh
Sum of electronic and zero-point Energies -1011.711141 Eh
Sum of electronic and thermal Energies -1011.694312 Eh
Sum of electronic and thermal Enthalpies -1011.693367 Eh
Sum of electronic and thermal Free Energies -1011.756595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3354 2.5783 0.0038 7.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1623 -120.9868 -120.9787 -1.8544 0.0265 -0.0034

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