GENERAL INFO

Title: 000170230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -949.662021203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4927 1.0866 -1.0358 5.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3471 -101.6808 -100.5556 -1.4666 -13.3104 0.2664

JOB |

Energies

Energy Value Units
SCF Done: -949.662005088 Eh
Zero-point correction 0.188004 Eh
Thermal correction to Energy 0.203461 Eh
Thermal correction to Enthalpy 0.204405 Eh
Thermal correction to Gibbs Free Energy 0.142141 Eh
Sum of electronic and zero-point Energies -949.474001 Eh
Sum of electronic and thermal Energies -949.458544 Eh
Sum of electronic and thermal Enthalpies -949.457600 Eh
Sum of electronic and thermal Free Energies -949.519864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4443 0.9773 -1.3524 5.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0235 -101.6810 -100.3205 -4.2076 -12.6132 0.1958

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