GENERAL INFO

Title: 000100250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81669
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: -867.502695368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6801 1.7733 0.0000 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7673 -107.4593 -127.4676 -5.2428 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -867.502698092 Eh
Zero-point correction 0.242344 Eh
Thermal correction to Energy 0.256267 Eh
Thermal correction to Enthalpy 0.257211 Eh
Thermal correction to Gibbs Free Energy 0.202234 Eh
Sum of electronic and zero-point Energies -867.260355 Eh
Sum of electronic and thermal Energies -867.246431 Eh
Sum of electronic and thermal Enthalpies -867.245487 Eh
Sum of electronic and thermal Free Energies -867.300464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 -1.7677 0.0000 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8081 -107.2653 -127.4673 5.2333 0.0004 0.0000

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