GENERAL INFO

Title: 000003397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 3 N 2 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: -1059.21109856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1821 -3.0334 0.2441 8.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8838 -113.0989 -111.2591 9.0286 -3.5294 1.9122

JOB |

Energies

Energy Value Units
SCF Done: -1059.21110631 Eh
Zero-point correction 0.212313 Eh
Thermal correction to Energy 0.230729 Eh
Thermal correction to Enthalpy 0.231673 Eh
Thermal correction to Gibbs Free Energy 0.163443 Eh
Sum of electronic and zero-point Energies -1058.998793 Eh
Sum of electronic and thermal Energies -1058.980377 Eh
Sum of electronic and thermal Enthalpies -1058.979433 Eh
Sum of electronic and thermal Free Energies -1059.047663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2018 -2.9899 0.0523 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4137 -114.2112 -110.4953 8.9900 -1.1221 1.0540

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