GENERAL INFO

Title: 000289328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FO
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: -522.785911832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4296 2.1811 -0.0324 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9823 -59.7719 -65.2059 -12.4711 0.2069 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -522.785920745 Eh
Zero-point correction 0.153879 Eh
Thermal correction to Energy 0.164619 Eh
Thermal correction to Enthalpy 0.165563 Eh
Thermal correction to Gibbs Free Energy 0.117059 Eh
Sum of electronic and zero-point Energies -522.632042 Eh
Sum of electronic and thermal Energies -522.621302 Eh
Sum of electronic and thermal Enthalpies -522.620357 Eh
Sum of electronic and thermal Free Energies -522.668861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 -2.1985 0.0004 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8470 -60.8753 -65.2043 -12.9092 0.0000 0.0003

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