GENERAL INFO

Title: 000052408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1047.82257417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8188 5.3249 -2.9335 6.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8827 -117.6349 -119.1331 -2.3107 18.6120 9.0409

JOB |

Energies

Energy Value Units
SCF Done: -1047.82258818 Eh
Zero-point correction 0.299038 Eh
Thermal correction to Energy 0.319794 Eh
Thermal correction to Enthalpy 0.320738 Eh
Thermal correction to Gibbs Free Energy 0.245537 Eh
Sum of electronic and zero-point Energies -1047.523551 Eh
Sum of electronic and thermal Energies -1047.502794 Eh
Sum of electronic and thermal Enthalpies -1047.501850 Eh
Sum of electronic and thermal Free Energies -1047.577051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 6.0139 -2.8715 6.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1792 -116.2617 -114.1979 -1.9989 19.2991 3.2236

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