GENERAL INFO

Title: 000051254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32402
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: -867.503273385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6429 0.4749 0.0000 2.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4889 -99.1560 -127.4321 -2.8065 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -867.503278934 Eh
Zero-point correction 0.242049 Eh
Thermal correction to Energy 0.255945 Eh
Thermal correction to Enthalpy 0.256889 Eh
Thermal correction to Gibbs Free Energy 0.201853 Eh
Sum of electronic and zero-point Energies -867.261230 Eh
Sum of electronic and thermal Energies -867.247334 Eh
Sum of electronic and thermal Enthalpies -867.246390 Eh
Sum of electronic and thermal Free Energies -867.301426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 -0.4815 0.0000 2.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0850 -99.1715 -127.4323 2.8282 0.0001 0.0000

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