GENERAL INFO

Title: 000267726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15FO2
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: -1058.15969419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4010 -1.8991 -0.6053 2.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3061 -123.7038 -144.0360 -19.1041 -4.8182 -9.3991

JOB |

Energies

Energy Value Units
SCF Done: -1058.15972223 Eh
Zero-point correction 0.294933 Eh
Thermal correction to Energy 0.315084 Eh
Thermal correction to Enthalpy 0.316028 Eh
Thermal correction to Gibbs Free Energy 0.243461 Eh
Sum of electronic and zero-point Energies -1057.864790 Eh
Sum of electronic and thermal Energies -1057.844638 Eh
Sum of electronic and thermal Enthalpies -1057.843694 Eh
Sum of electronic and thermal Free Energies -1057.916262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 -1.4642 -0.0447 2.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4405 -144.6029 -134.9521 15.8721 6.0628 10.9507

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