GENERAL INFO

Title: 000024100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 N 2 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: -869.729552847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9055 0.3775 1.5551 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1880 -79.1199 -96.0691 10.3723 -6.0720 0.8992

JOB |

Energies

Energy Value Units
SCF Done: -869.729519869 Eh
Zero-point correction 0.178579 Eh
Thermal correction to Energy 0.192964 Eh
Thermal correction to Enthalpy 0.193909 Eh
Thermal correction to Gibbs Free Energy 0.133274 Eh
Sum of electronic and zero-point Energies -869.550941 Eh
Sum of electronic and thermal Energies -869.536555 Eh
Sum of electronic and thermal Enthalpies -869.535611 Eh
Sum of electronic and thermal Free Energies -869.596246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9184 0.4783 -1.4923 4.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7271 -78.9266 -96.2341 -9.5096 -6.9628 0.3713

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