GENERAL INFO

Title: 000077446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -714.249650529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3584 -0.1725 2.9491 3.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4526 -94.8889 -90.1898 -3.4911 -0.7044 -0.5559

JOB |

Energies

Energy Value Units
SCF Done: -714.249688574 Eh
Zero-point correction 0.206917 Eh
Thermal correction to Energy 0.220267 Eh
Thermal correction to Enthalpy 0.221211 Eh
Thermal correction to Gibbs Free Energy 0.164587 Eh
Sum of electronic and zero-point Energies -714.042772 Eh
Sum of electronic and thermal Energies -714.029421 Eh
Sum of electronic and thermal Enthalpies -714.028477 Eh
Sum of electronic and thermal Free Energies -714.085102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3703 2.6292 -1.3344 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3065 -90.8118 -94.2673 1.0008 2.9662 -1.8392

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