GENERAL INFO

Title: 000040387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 1 O 2
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: -867.917352654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3383 1.3675 -0.7938 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0789 -104.6682 -113.0948 0.0589 -7.7691 -2.4863

JOB |

Energies

Energy Value Units
SCF Done: -867.917373491 Eh
Zero-point correction 0.266365 Eh
Thermal correction to Energy 0.282973 Eh
Thermal correction to Enthalpy 0.283917 Eh
Thermal correction to Gibbs Free Energy 0.219795 Eh
Sum of electronic and zero-point Energies -867.651008 Eh
Sum of electronic and thermal Energies -867.634400 Eh
Sum of electronic and thermal Enthalpies -867.633456 Eh
Sum of electronic and thermal Free Energies -867.697579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -1.3257 -0.8689 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6135 -104.8031 -113.2412 -0.3870 7.0309 2.9392

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