GENERAL INFO

Title: 000156133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 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: -830.608854388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5486 0.9308 -0.2066 2.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9945 -97.1796 -121.8735 -3.6224 1.2452 1.5617

JOB |

Energies

Energy Value Units
SCF Done: -830.608848427 Eh
Zero-point correction 0.256789 Eh
Thermal correction to Energy 0.271423 Eh
Thermal correction to Enthalpy 0.272367 Eh
Thermal correction to Gibbs Free Energy 0.215733 Eh
Sum of electronic and zero-point Energies -830.352060 Eh
Sum of electronic and thermal Energies -830.337425 Eh
Sum of electronic and thermal Enthalpies -830.336481 Eh
Sum of electronic and thermal Free Energies -830.393116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 -0.9128 0.1802 2.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7585 -97.1806 -121.8665 3.5677 -1.2748 0.9762

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