GENERAL INFO

Title: 000030514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -777.585779388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1769 2.2247 -3.7105 7.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5178 -75.5780 -86.2342 7.1986 5.1279 1.7591

JOB |

Energies

Energy Value Units
SCF Done: -777.585840822 Eh
Zero-point correction 0.178638 Eh
Thermal correction to Energy 0.191999 Eh
Thermal correction to Enthalpy 0.192943 Eh
Thermal correction to Gibbs Free Energy 0.136263 Eh
Sum of electronic and zero-point Energies -777.407203 Eh
Sum of electronic and thermal Energies -777.393842 Eh
Sum of electronic and thermal Enthalpies -777.392898 Eh
Sum of electronic and thermal Free Energies -777.449578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3634 3.3995 -2.1970 7.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6689 -76.8801 -84.8364 4.2000 6.1974 3.5845

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