GENERAL INFO

Title: 000139794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -815.662081322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9473 3.0678 -0.1944 5.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1136 -82.1764 -89.6779 4.7194 -0.1164 0.1366

JOB |

Energies

Energy Value Units
SCF Done: -815.662075967 Eh
Zero-point correction 0.182521 Eh
Thermal correction to Energy 0.197364 Eh
Thermal correction to Enthalpy 0.198308 Eh
Thermal correction to Gibbs Free Energy 0.137882 Eh
Sum of electronic and zero-point Energies -815.479555 Eh
Sum of electronic and thermal Energies -815.464712 Eh
Sum of electronic and thermal Enthalpies -815.463768 Eh
Sum of electronic and thermal Free Energies -815.524194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8243 3.2245 -0.0881 5.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6556 -82.5958 -89.6623 4.5439 0.1266 0.1624

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