GENERAL INFO

Title: 000200233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -871.024228537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 1.3344 -0.8922 1.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7518 -123.8028 -115.1250 4.5653 3.2135 0.7975

JOB |

Energies

Energy Value Units
SCF Done: -871.024246141 Eh
Zero-point correction 0.305589 Eh
Thermal correction to Energy 0.323005 Eh
Thermal correction to Enthalpy 0.323949 Eh
Thermal correction to Gibbs Free Energy 0.257663 Eh
Sum of electronic and zero-point Energies -870.718657 Eh
Sum of electronic and thermal Energies -870.701241 Eh
Sum of electronic and thermal Enthalpies -870.700297 Eh
Sum of electronic and thermal Free Energies -870.766583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9011 1.2287 0.9498 1.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1946 -124.3084 -115.1533 -3.5280 3.0993 -0.9393

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