GENERAL INFO

Title: 000074099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -673.069177570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1152 -1.6767 0.8388 3.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9942 -64.4104 -79.9343 0.3719 -0.4154 4.3823

JOB |

Energies

Energy Value Units
SCF Done: -673.069189372 Eh
Zero-point correction 0.163703 Eh
Thermal correction to Energy 0.175739 Eh
Thermal correction to Enthalpy 0.176683 Eh
Thermal correction to Gibbs Free Energy 0.123337 Eh
Sum of electronic and zero-point Energies -672.905487 Eh
Sum of electronic and thermal Energies -672.893450 Eh
Sum of electronic and thermal Enthalpies -672.892506 Eh
Sum of electronic and thermal Free Energies -672.945852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 -1.1966 -1.5473 3.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7094 -63.7093 -80.6202 0.0598 -0.5553 2.4354

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