GENERAL INFO

Title: 000067929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -831.774579381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 -0.0121 -2.1360 2.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2359 -104.2221 -115.6581 -0.0351 -0.1788 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -831.774601380 Eh
Zero-point correction 0.276847 Eh
Thermal correction to Energy 0.293053 Eh
Thermal correction to Enthalpy 0.293997 Eh
Thermal correction to Gibbs Free Energy 0.231038 Eh
Sum of electronic and zero-point Energies -831.497755 Eh
Sum of electronic and thermal Energies -831.481548 Eh
Sum of electronic and thermal Enthalpies -831.480604 Eh
Sum of electronic and thermal Free Energies -831.543564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0077 -2.1365 2.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2013 -104.2533 -115.6251 0.0234 -0.0016 0.0027

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