GENERAL INFO

Title: 000044482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 1 O 2
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: -921.940502735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5284 3.1438 1.9334 4.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2232 -106.4187 -119.7716 14.2295 10.2905 1.0319

JOB |

Energies

Energy Value Units
SCF Done: -921.940502581 Eh
Zero-point correction 0.258217 Eh
Thermal correction to Energy 0.276701 Eh
Thermal correction to Enthalpy 0.277645 Eh
Thermal correction to Gibbs Free Energy 0.209302 Eh
Sum of electronic and zero-point Energies -921.682285 Eh
Sum of electronic and thermal Energies -921.663802 Eh
Sum of electronic and thermal Enthalpies -921.662858 Eh
Sum of electronic and thermal Free Energies -921.731201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5301 3.1336 1.9477 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7623 -106.4074 -119.8446 13.8094 10.1433 1.0587

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