GENERAL INFO

Title: 000144531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -716.638864406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5395 3.9102 0.2310 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8470 -98.1055 -94.0015 14.5231 0.5083 4.2675

JOB |

Energies

Energy Value Units
SCF Done: -716.638893450 Eh
Zero-point correction 0.250538 Eh
Thermal correction to Energy 0.265244 Eh
Thermal correction to Enthalpy 0.266188 Eh
Thermal correction to Gibbs Free Energy 0.208926 Eh
Sum of electronic and zero-point Energies -716.388355 Eh
Sum of electronic and thermal Energies -716.373650 Eh
Sum of electronic and thermal Enthalpies -716.372705 Eh
Sum of electronic and thermal Free Energies -716.429968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4573 -3.9274 -0.0218 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1540 -98.6564 -94.4608 -14.4442 0.3397 4.7715

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