GENERAL INFO

Title: 000155242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1004.92665569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5117 1.1292 -1.6990 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8863 -105.7902 -103.6670 16.5478 8.1532 2.9258

JOB |

Energies

Energy Value Units
SCF Done: -1004.92665998 Eh
Zero-point correction 0.203828 Eh
Thermal correction to Energy 0.219789 Eh
Thermal correction to Enthalpy 0.220733 Eh
Thermal correction to Gibbs Free Energy 0.157417 Eh
Sum of electronic and zero-point Energies -1004.722832 Eh
Sum of electronic and thermal Energies -1004.706871 Eh
Sum of electronic and thermal Enthalpies -1004.705927 Eh
Sum of electronic and thermal Free Energies -1004.769243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5139 1.1525 -1.6788 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3169 -106.0521 -104.0263 16.4066 8.0809 2.5333

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