GENERAL INFO

Title: 000137263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -933.427310409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2530 2.0254 0.0078 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8434 -102.2897 -108.9105 15.4605 -0.0271 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -933.427310886 Eh
Zero-point correction 0.266924 Eh
Thermal correction to Energy 0.284789 Eh
Thermal correction to Enthalpy 0.285734 Eh
Thermal correction to Gibbs Free Energy 0.219486 Eh
Sum of electronic and zero-point Energies -933.160387 Eh
Sum of electronic and thermal Energies -933.142521 Eh
Sum of electronic and thermal Enthalpies -933.141577 Eh
Sum of electronic and thermal Free Energies -933.207825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 -2.0234 -0.0112 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1972 -102.6225 -108.9103 -15.1027 -0.0211 0.0306

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