GENERAL INFO

Title: 000135850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70104
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: -867.484290305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 -0.9264 0.0000 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8635 -99.7535 -127.5603 6.9669 -0.0008 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -867.484288501 Eh
Zero-point correction 0.241131 Eh
Thermal correction to Energy 0.255240 Eh
Thermal correction to Enthalpy 0.256184 Eh
Thermal correction to Gibbs Free Energy 0.200413 Eh
Sum of electronic and zero-point Energies -867.243157 Eh
Sum of electronic and thermal Energies -867.229049 Eh
Sum of electronic and thermal Enthalpies -867.228105 Eh
Sum of electronic and thermal Free Energies -867.283875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7146 -0.9113 0.0000 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4833 -99.6587 -127.5602 -6.7565 -0.0002 -0.0009

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