GENERAL INFO

Title: 000020235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -751.556470808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 1.4068 1.1081 1.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5935 -91.4674 -86.5932 12.0209 -2.5077 0.7448

JOB |

Energies

Energy Value Units
SCF Done: -751.556503241 Eh
Zero-point correction 0.219406 Eh
Thermal correction to Energy 0.234594 Eh
Thermal correction to Enthalpy 0.235538 Eh
Thermal correction to Gibbs Free Energy 0.172988 Eh
Sum of electronic and zero-point Energies -751.337098 Eh
Sum of electronic and thermal Energies -751.321909 Eh
Sum of electronic and thermal Enthalpies -751.320965 Eh
Sum of electronic and thermal Free Energies -751.383515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6906 0.8696 1.5936 1.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9837 -91.8397 -86.7256 11.4060 1.9929 -1.5575

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