GENERAL INFO

Title: 000184050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 3
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: -1051.23277544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7867 -1.5418 1.2480 4.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3659 -105.9801 -124.2519 -9.1147 -3.1470 -1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1051.23275000 Eh
Zero-point correction 0.259712 Eh
Thermal correction to Energy 0.278824 Eh
Thermal correction to Enthalpy 0.279768 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -1050.973038 Eh
Sum of electronic and thermal Energies -1050.953926 Eh
Sum of electronic and thermal Enthalpies -1050.952982 Eh
Sum of electronic and thermal Free Energies -1051.023881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9730 2.5059 -1.7764 4.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2379 -118.7080 -121.9455 12.6289 -2.3730 -5.3854

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