GENERAL INFO

Title: 000069767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -912.586159444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 -2.1077 -1.2468 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4591 -103.3362 -102.2310 8.8491 8.9682 0.8597

JOB |

Energies

Energy Value Units
SCF Done: -912.586153879 Eh
Zero-point correction 0.190840 Eh
Thermal correction to Energy 0.205743 Eh
Thermal correction to Enthalpy 0.206687 Eh
Thermal correction to Gibbs Free Energy 0.146230 Eh
Sum of electronic and zero-point Energies -912.395314 Eh
Sum of electronic and thermal Energies -912.380411 Eh
Sum of electronic and thermal Enthalpies -912.379467 Eh
Sum of electronic and thermal Free Energies -912.439924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7955 -2.3656 0.0261 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5713 -102.7706 -103.2350 12.8149 2.7839 1.1714

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