GENERAL INFO

Title: 000074940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41731
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: -834.315828978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1257 0.8553 0.0277 2.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3051 -80.3542 -89.0729 -8.4133 -0.5024 0.3990

JOB |

Energies

Energy Value Units
SCF Done: -834.315824498 Eh
Zero-point correction 0.148353 Eh
Thermal correction to Energy 0.160993 Eh
Thermal correction to Enthalpy 0.161937 Eh
Thermal correction to Gibbs Free Energy 0.107827 Eh
Sum of electronic and zero-point Energies -834.167472 Eh
Sum of electronic and thermal Energies -834.154832 Eh
Sum of electronic and thermal Enthalpies -834.153888 Eh
Sum of electronic and thermal Free Energies -834.207998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1322 0.8398 -0.0016 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8363 -80.4843 -89.0903 8.6084 0.0200 -0.0180

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