GENERAL INFO

Title: 000066265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 3 N 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: -820.189216178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0080 3.1626 -0.6858 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8576 -91.5425 -97.3287 -3.2411 1.6344 -0.5915

JOB |

Energies

Energy Value Units
SCF Done: -820.189220767 Eh
Zero-point correction 0.257215 Eh
Thermal correction to Energy 0.273910 Eh
Thermal correction to Enthalpy 0.274854 Eh
Thermal correction to Gibbs Free Energy 0.210600 Eh
Sum of electronic and zero-point Energies -819.932006 Eh
Sum of electronic and thermal Energies -819.915311 Eh
Sum of electronic and thermal Enthalpies -819.914367 Eh
Sum of electronic and thermal Free Energies -819.978621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0189 3.1931 -0.4332 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1308 -91.1340 -97.2612 -3.1457 1.2849 -0.5472

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