GENERAL INFO

Title: 000005632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1200.04949950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0219 1.0898 -1.5433 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2636 -128.1781 -143.5821 5.6397 -9.6650 -2.2238

JOB |

Energies

Energy Value Units
SCF Done: -1200.04949814 Eh
Zero-point correction 0.323160 Eh
Thermal correction to Energy 0.345126 Eh
Thermal correction to Enthalpy 0.346070 Eh
Thermal correction to Gibbs Free Energy 0.269336 Eh
Sum of electronic and zero-point Energies -1199.726339 Eh
Sum of electronic and thermal Energies -1199.704372 Eh
Sum of electronic and thermal Enthalpies -1199.703428 Eh
Sum of electronic and thermal Free Energies -1199.780162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0700 -0.9508 -1.4760 5.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3653 -127.6846 -143.6143 5.5845 9.6522 2.1442

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