GENERAL INFO

Title: 000247416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15FO2
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: -1172.37346018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2585 -0.8971 6.5803 7.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8751 -143.4174 -157.2101 -1.6674 12.2017 5.3430

JOB |

Energies

Energy Value Units
SCF Done: -1172.37336753 Eh
Zero-point correction 0.314809 Eh
Thermal correction to Energy 0.335414 Eh
Thermal correction to Enthalpy 0.336359 Eh
Thermal correction to Gibbs Free Energy 0.263874 Eh
Sum of electronic and zero-point Energies -1172.058559 Eh
Sum of electronic and thermal Energies -1172.037953 Eh
Sum of electronic and thermal Enthalpies -1172.037009 Eh
Sum of electronic and thermal Free Energies -1172.109494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3462 0.5257 -6.5899 7.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0941 -142.8317 -157.1590 1.0212 -12.1339 4.6291

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