GENERAL INFO

Title: 000285379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FO
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: -523.956039420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -0.5395 -0.2267 0.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0764 -62.8529 -66.8079 -14.6370 -0.2290 -1.8397

JOB |

Energies

Energy Value Units
SCF Done: -523.956038005 Eh
Zero-point correction 0.178302 Eh
Thermal correction to Energy 0.189012 Eh
Thermal correction to Enthalpy 0.189956 Eh
Thermal correction to Gibbs Free Energy 0.140920 Eh
Sum of electronic and zero-point Energies -523.777736 Eh
Sum of electronic and thermal Energies -523.767026 Eh
Sum of electronic and thermal Enthalpies -523.766082 Eh
Sum of electronic and thermal Free Energies -523.815118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 0.5387 0.2237 0.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5911 -62.2889 -66.7710 14.6620 -0.1710 -2.2227

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