GENERAL INFO

Title: 000150791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 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: -761.556157369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9743 -2.5527 0.8460 5.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2333 -75.7456 -83.2582 6.7748 2.8893 2.1751

JOB |

Energies

Energy Value Units
SCF Done: -761.556160172 Eh
Zero-point correction 0.188717 Eh
Thermal correction to Energy 0.202586 Eh
Thermal correction to Enthalpy 0.203530 Eh
Thermal correction to Gibbs Free Energy 0.144591 Eh
Sum of electronic and zero-point Energies -761.367443 Eh
Sum of electronic and thermal Energies -761.353574 Eh
Sum of electronic and thermal Enthalpies -761.352630 Eh
Sum of electronic and thermal Free Energies -761.411569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8954 2.5124 -1.3040 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1001 -75.0101 -83.3790 -6.5291 -2.4582 1.9261

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