GENERAL INFO

Title: 000135851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70103
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: -867.484466957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 -1.7818 0.0003 2.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2234 -105.5210 -127.5728 7.9104 -0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -867.484463921 Eh
Zero-point correction 0.241259 Eh
Thermal correction to Energy 0.255370 Eh
Thermal correction to Enthalpy 0.256314 Eh
Thermal correction to Gibbs Free Energy 0.200574 Eh
Sum of electronic and zero-point Energies -867.243205 Eh
Sum of electronic and thermal Energies -867.229094 Eh
Sum of electronic and thermal Enthalpies -867.228150 Eh
Sum of electronic and thermal Free Energies -867.283890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2412 -1.7702 0.0003 2.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2242 -105.2853 -127.5728 7.8225 -0.0006 -0.0007

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