GENERAL INFO

Title: 000017789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 1 O 1
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: -807.636135587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 1.3498 -0.0115 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4008 -103.4281 -107.8084 9.9752 -0.0494 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -807.636140498 Eh
Zero-point correction 0.229815 Eh
Thermal correction to Energy 0.243956 Eh
Thermal correction to Enthalpy 0.244900 Eh
Thermal correction to Gibbs Free Energy 0.188535 Eh
Sum of electronic and zero-point Energies -807.406325 Eh
Sum of electronic and thermal Energies -807.392184 Eh
Sum of electronic and thermal Enthalpies -807.391240 Eh
Sum of electronic and thermal Free Energies -807.447605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 1.3500 0.0117 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2904 -103.5119 -107.8084 -9.6649 -0.0539 -0.0124

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