GENERAL INFO

Title: 000051336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32367
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: -867.503355166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 1.6475 0.0000 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9872 -104.3608 -127.4513 -8.4140 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -867.503367601 Eh
Zero-point correction 0.242103 Eh
Thermal correction to Energy 0.256016 Eh
Thermal correction to Enthalpy 0.256960 Eh
Thermal correction to Gibbs Free Energy 0.201895 Eh
Sum of electronic and zero-point Energies -867.261264 Eh
Sum of electronic and thermal Energies -867.247352 Eh
Sum of electronic and thermal Enthalpies -867.246408 Eh
Sum of electronic and thermal Free Energies -867.301472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4311 -1.6331 0.0000 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9968 -104.1301 -127.4511 8.2876 0.0002 0.0000

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