GENERAL INFO

Title: 000075255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 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: -894.136233201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5581 2.6119 -2.7293 5.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9813 -95.0774 -98.4407 -2.1545 3.8647 -3.0550

JOB |

Energies

Energy Value Units
SCF Done: -894.136116262 Eh
Zero-point correction 0.241124 Eh
Thermal correction to Energy 0.255841 Eh
Thermal correction to Enthalpy 0.256785 Eh
Thermal correction to Gibbs Free Energy 0.199408 Eh
Sum of electronic and zero-point Energies -893.894992 Eh
Sum of electronic and thermal Energies -893.880275 Eh
Sum of electronic and thermal Enthalpies -893.879331 Eh
Sum of electronic and thermal Free Energies -893.936708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7462 3.5379 -0.0164 5.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3150 -92.2854 -99.8783 2.7610 -0.1213 -0.0283

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