GENERAL INFO

Title: 000137185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 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: -522.773455948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6279 -3.2853 2.6079 4.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0016 -64.0715 -66.8364 2.2985 5.4890 3.9479

JOB |

Energies

Energy Value Units
SCF Done: -522.773434433 Eh
Zero-point correction 0.153963 Eh
Thermal correction to Energy 0.164435 Eh
Thermal correction to Enthalpy 0.165379 Eh
Thermal correction to Gibbs Free Energy 0.116125 Eh
Sum of electronic and zero-point Energies -522.619471 Eh
Sum of electronic and thermal Energies -522.609000 Eh
Sum of electronic and thermal Enthalpies -522.608055 Eh
Sum of electronic and thermal Free Energies -522.657310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5481 4.0174 1.3664 4.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4601 -65.5157 -65.5044 0.4822 -5.1340 -3.6849

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