GENERAL INFO

Title: 000263299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO2
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: -980.900773004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8106 4.2043 0.4053 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2068 -129.4218 -122.1363 -16.6844 -0.4345 -0.9509

JOB |

Energies

Energy Value Units
SCF Done: -980.900730470 Eh
Zero-point correction 0.263198 Eh
Thermal correction to Energy 0.280415 Eh
Thermal correction to Enthalpy 0.281359 Eh
Thermal correction to Gibbs Free Energy 0.216855 Eh
Sum of electronic and zero-point Energies -980.637532 Eh
Sum of electronic and thermal Energies -980.620315 Eh
Sum of electronic and thermal Enthalpies -980.619371 Eh
Sum of electronic and thermal Free Energies -980.683876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7827 4.1701 -0.7037 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8984 -129.7227 -122.2358 16.3447 -1.6559 1.2110

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