GENERAL INFO

Title: 000285381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11F
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: -448.829468152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2278 -1.6439 0.3695 1.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2273 -58.3179 -61.5467 7.0739 -2.8598 2.2047

JOB |

Energies

Energy Value Units
SCF Done: -448.829495896 Eh
Zero-point correction 0.173817 Eh
Thermal correction to Energy 0.182893 Eh
Thermal correction to Enthalpy 0.183837 Eh
Thermal correction to Gibbs Free Energy 0.138634 Eh
Sum of electronic and zero-point Energies -448.655679 Eh
Sum of electronic and thermal Energies -448.646603 Eh
Sum of electronic and thermal Enthalpies -448.645659 Eh
Sum of electronic and thermal Free Energies -448.690862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1515 1.6683 0.2912 1.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8608 -57.5129 -61.4997 7.2728 2.3937 -2.4478

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