GENERAL INFO

Title: 000009979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -890.789594799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6089 4.0652 -0.2644 6.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0345 -89.7480 -95.1127 1.1902 -0.3204 -0.1400

JOB |

Energies

Energy Value Units
SCF Done: -890.789582132 Eh
Zero-point correction 0.187462 Eh
Thermal correction to Energy 0.202872 Eh
Thermal correction to Enthalpy 0.203816 Eh
Thermal correction to Gibbs Free Energy 0.142345 Eh
Sum of electronic and zero-point Energies -890.602120 Eh
Sum of electronic and thermal Energies -890.586710 Eh
Sum of electronic and thermal Enthalpies -890.585766 Eh
Sum of electronic and thermal Free Energies -890.647237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5732 -4.1223 -0.0024 6.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1676 -89.9370 -95.1360 -1.3492 0.0479 -0.0016

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