GENERAL INFO

Title: 000085527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 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: -834.315612159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3494 -2.4102 0.0007 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5746 -78.8214 -89.0772 15.9780 -0.0390 0.0606

JOB |

Energies

Energy Value Units
SCF Done: -834.315613744 Eh
Zero-point correction 0.148393 Eh
Thermal correction to Energy 0.161006 Eh
Thermal correction to Enthalpy 0.161950 Eh
Thermal correction to Gibbs Free Energy 0.108017 Eh
Sum of electronic and zero-point Energies -834.167220 Eh
Sum of electronic and thermal Energies -834.154608 Eh
Sum of electronic and thermal Enthalpies -834.153664 Eh
Sum of electronic and thermal Free Energies -834.207597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 2.4087 -0.0025 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6748 -78.2312 -89.0772 15.7560 0.0081 -0.0071

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