GENERAL INFO

Title: 000164492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -867.503122691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9022 1.2443 0.0000 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9891 -101.5242 -127.4467 7.3623 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -867.503106910 Eh
Zero-point correction 0.242144 Eh
Thermal correction to Energy 0.256047 Eh
Thermal correction to Enthalpy 0.256992 Eh
Thermal correction to Gibbs Free Energy 0.202036 Eh
Sum of electronic and zero-point Energies -867.260963 Eh
Sum of electronic and thermal Energies -867.247059 Eh
Sum of electronic and thermal Enthalpies -867.246115 Eh
Sum of electronic and thermal Free Energies -867.301071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9175 1.2206 0.0000 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0130 -101.3126 -127.4465 7.1681 -0.0001 0.0002

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