GENERAL INFO

Title: 000123580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -722.297503331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5991 2.0268 2.0165 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7934 -69.7380 -74.9639 4.4655 2.1913 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -722.297499571 Eh
Zero-point correction 0.160624 Eh
Thermal correction to Energy 0.172888 Eh
Thermal correction to Enthalpy 0.173832 Eh
Thermal correction to Gibbs Free Energy 0.122068 Eh
Sum of electronic and zero-point Energies -722.136876 Eh
Sum of electronic and thermal Energies -722.124612 Eh
Sum of electronic and thermal Enthalpies -722.123668 Eh
Sum of electronic and thermal Free Energies -722.175432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 2.2134 1.8493 4.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7282 -69.7281 -75.0648 4.3025 1.5118 -0.6447

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