GENERAL INFO

Title: 000187159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -944.992236243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7107 -0.2188 -1.5887 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7863 -101.9685 -133.2074 -1.0183 -1.1266 -4.9962

JOB |

Energies

Energy Value Units
SCF Done: -944.992249512 Eh
Zero-point correction 0.288580 Eh
Thermal correction to Energy 0.305990 Eh
Thermal correction to Enthalpy 0.306935 Eh
Thermal correction to Gibbs Free Energy 0.244244 Eh
Sum of electronic and zero-point Energies -944.703670 Eh
Sum of electronic and thermal Energies -944.686259 Eh
Sum of electronic and thermal Enthalpies -944.685315 Eh
Sum of electronic and thermal Free Energies -944.748005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7253 0.1795 1.5683 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6979 -101.9837 -133.0350 0.3349 1.1086 -5.0671

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