GENERAL INFO

Title: 000002318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 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: -1239.27092380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9146 1.1363 1.1219 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4462 -141.1718 -149.6721 -11.6178 0.7687 -3.9011

JOB |

Energies

Energy Value Units
SCF Done: -1239.27088282 Eh
Zero-point correction 0.350571 Eh
Thermal correction to Energy 0.374647 Eh
Thermal correction to Enthalpy 0.375591 Eh
Thermal correction to Gibbs Free Energy 0.292233 Eh
Sum of electronic and zero-point Energies -1238.920312 Eh
Sum of electronic and thermal Energies -1238.896236 Eh
Sum of electronic and thermal Enthalpies -1238.895292 Eh
Sum of electronic and thermal Free Energies -1238.978650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5484 2.1304 -1.2155 5.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2153 -138.8970 -147.3998 13.3119 -0.5592 4.0345

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