GENERAL INFO

Title: 000102470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 O 1
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: -523.965389476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7394 1.1510 -0.0672 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1160 -64.4513 -64.6896 -0.3184 -0.0058 5.4363

JOB |

Energies

Energy Value Units
SCF Done: -523.965390564 Eh
Zero-point correction 0.177315 Eh
Thermal correction to Energy 0.188120 Eh
Thermal correction to Enthalpy 0.189064 Eh
Thermal correction to Gibbs Free Energy 0.140561 Eh
Sum of electronic and zero-point Energies -523.788075 Eh
Sum of electronic and thermal Energies -523.777271 Eh
Sum of electronic and thermal Enthalpies -523.776327 Eh
Sum of electronic and thermal Free Energies -523.824830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7337 1.1662 -0.1126 3.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8818 -64.6284 -64.5695 -0.1977 -0.0219 5.4485

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