GENERAL INFO

Title: 000176759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 3 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: -1192.76430146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2236 2.1612 -1.9133 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8392 -136.4359 -134.3110 -18.9497 17.4278 -2.6409

JOB |

Energies

Energy Value Units
SCF Done: -1192.76430315 Eh
Zero-point correction 0.270143 Eh
Thermal correction to Energy 0.291562 Eh
Thermal correction to Enthalpy 0.292507 Eh
Thermal correction to Gibbs Free Energy 0.216949 Eh
Sum of electronic and zero-point Energies -1192.494161 Eh
Sum of electronic and thermal Energies -1192.472741 Eh
Sum of electronic and thermal Enthalpies -1192.471797 Eh
Sum of electronic and thermal Free Energies -1192.547354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2452 -2.6422 1.1401 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1221 -134.1299 -136.0390 23.7483 -10.3135 -2.9373

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