GENERAL INFO

Title: 000037160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 1 O 3
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: -709.922204110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2430 1.0137 -0.1611 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2810 -84.0027 -81.4490 -3.7520 0.5764 0.5846

JOB |

Energies

Energy Value Units
SCF Done: -709.922208650 Eh
Zero-point correction 0.145940 Eh
Thermal correction to Energy 0.158417 Eh
Thermal correction to Enthalpy 0.159361 Eh
Thermal correction to Gibbs Free Energy 0.104913 Eh
Sum of electronic and zero-point Energies -709.776269 Eh
Sum of electronic and thermal Energies -709.763792 Eh
Sum of electronic and thermal Enthalpies -709.762848 Eh
Sum of electronic and thermal Free Energies -709.817296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -1.0262 -0.0068 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3071 -84.1568 -81.3289 3.7233 0.0892 0.1654

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