GENERAL INFO

Title: 000099728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 N 1 O 3
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: -1004.00827237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 3.9977 -1.6562 4.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5566 -90.6851 -106.1888 -6.6950 2.0269 4.8509

JOB |

Energies

Energy Value Units
SCF Done: -1004.00821464 Eh
Zero-point correction 0.197361 Eh
Thermal correction to Energy 0.214416 Eh
Thermal correction to Enthalpy 0.215360 Eh
Thermal correction to Gibbs Free Energy 0.148500 Eh
Sum of electronic and zero-point Energies -1003.810854 Eh
Sum of electronic and thermal Energies -1003.793798 Eh
Sum of electronic and thermal Enthalpies -1003.792854 Eh
Sum of electronic and thermal Free Energies -1003.859715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9644 4.4887 -1.4075 4.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2348 -95.1596 -105.4748 -9.2925 -0.0451 6.1262

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