GENERAL INFO

Title: 000156337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 F 3 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: -1066.40911536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3587 -1.1022 1.3971 4.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6787 -111.1850 -118.8947 2.3103 3.1017 3.7265

JOB |

Energies

Energy Value Units
SCF Done: -1066.40913882 Eh
Zero-point correction 0.262449 Eh
Thermal correction to Energy 0.281642 Eh
Thermal correction to Enthalpy 0.282587 Eh
Thermal correction to Gibbs Free Energy 0.214101 Eh
Sum of electronic and zero-point Energies -1066.146690 Eh
Sum of electronic and thermal Energies -1066.127496 Eh
Sum of electronic and thermal Enthalpies -1066.126552 Eh
Sum of electronic and thermal Free Energies -1066.195038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3475 -1.0187 1.4914 4.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4327 -111.9980 -118.7295 2.3928 3.3723 4.1079

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