GENERAL INFO

Title: 000067859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 O 3
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: -674.224752797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6024 2.0454 -0.6610 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0918 -71.0034 -83.5744 -0.3651 -3.2360 0.3277

JOB |

Energies

Energy Value Units
SCF Done: -674.224723285 Eh
Zero-point correction 0.185398 Eh
Thermal correction to Energy 0.198521 Eh
Thermal correction to Enthalpy 0.199465 Eh
Thermal correction to Gibbs Free Energy 0.144571 Eh
Sum of electronic and zero-point Energies -674.039326 Eh
Sum of electronic and thermal Energies -674.026203 Eh
Sum of electronic and thermal Enthalpies -674.025258 Eh
Sum of electronic and thermal Free Energies -674.080153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4998 0.8029 2.0722 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9085 -83.0710 -71.2128 3.8991 -0.2553 0.1091

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