GENERAL INFO

Title: 000230081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141112
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: -523.962566400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4416 2.1008 -0.9840 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3368 -59.4871 -69.3358 8.2048 -1.5195 -2.9913

JOB |

Energies

Energy Value Units
SCF Done: -523.962591106 Eh
Zero-point correction 0.178454 Eh
Thermal correction to Energy 0.189003 Eh
Thermal correction to Enthalpy 0.189947 Eh
Thermal correction to Gibbs Free Energy 0.141052 Eh
Sum of electronic and zero-point Energies -523.784137 Eh
Sum of electronic and thermal Energies -523.773588 Eh
Sum of electronic and thermal Enthalpies -523.772644 Eh
Sum of electronic and thermal Free Energies -523.821539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4277 2.1975 0.7870 3.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4029 -59.3063 -69.6871 -7.9852 -0.9829 2.4259

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