GENERAL INFO

Title: 000164491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100578
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: -867.502989852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 -1.6209 0.0000 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9505 -105.9276 -127.4403 -8.7775 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -867.502998257 Eh
Zero-point correction 0.242088 Eh
Thermal correction to Energy 0.256023 Eh
Thermal correction to Enthalpy 0.256967 Eh
Thermal correction to Gibbs Free Energy 0.201880 Eh
Sum of electronic and zero-point Energies -867.260910 Eh
Sum of electronic and thermal Energies -867.246975 Eh
Sum of electronic and thermal Enthalpies -867.246031 Eh
Sum of electronic and thermal Free Energies -867.301118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 1.6024 0.0000 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0902 -105.5963 -127.4402 8.6914 0.0003 0.0004

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