GENERAL INFO

Title: 000096828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 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: -597.905332776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2466 -3.0497 -0.5027 3.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2031 -71.1224 -70.3576 -10.5573 -3.8120 -0.2672

JOB |

Energies

Energy Value Units
SCF Done: -597.905313702 Eh
Zero-point correction 0.157790 Eh
Thermal correction to Energy 0.169641 Eh
Thermal correction to Enthalpy 0.170585 Eh
Thermal correction to Gibbs Free Energy 0.118946 Eh
Sum of electronic and zero-point Energies -597.747524 Eh
Sum of electronic and thermal Energies -597.735673 Eh
Sum of electronic and thermal Enthalpies -597.734729 Eh
Sum of electronic and thermal Free Energies -597.786368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 -3.1212 0.0576 3.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9338 -72.1541 -70.4481 -11.3540 -0.2653 -0.0293

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