GENERAL INFO

Title: 000285371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9F
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: -409.573047474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0891 2.1359 0.1498 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4241 -49.9452 -55.1695 6.7895 2.6781 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -409.573040106 Eh
Zero-point correction 0.146866 Eh
Thermal correction to Energy 0.154954 Eh
Thermal correction to Enthalpy 0.155898 Eh
Thermal correction to Gibbs Free Energy 0.112757 Eh
Sum of electronic and zero-point Energies -409.426174 Eh
Sum of electronic and thermal Energies -409.418086 Eh
Sum of electronic and thermal Enthalpies -409.417142 Eh
Sum of electronic and thermal Free Energies -409.460283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2637 -2.1266 -0.0227 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2502 -48.9476 -55.1985 6.5513 -1.9384 1.5932

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