GENERAL INFO

Title: 000124831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 O 2
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: -982.066758541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9365 0.8195 -0.2146 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2271 -119.5664 -131.7329 14.0111 1.9616 4.3513

JOB |

Energies

Energy Value Units
SCF Done: -982.066762080 Eh
Zero-point correction 0.286294 Eh
Thermal correction to Energy 0.304370 Eh
Thermal correction to Enthalpy 0.305314 Eh
Thermal correction to Gibbs Free Energy 0.240712 Eh
Sum of electronic and zero-point Energies -981.780468 Eh
Sum of electronic and thermal Energies -981.762392 Eh
Sum of electronic and thermal Enthalpies -981.761448 Eh
Sum of electronic and thermal Free Energies -981.826051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9363 0.8163 -0.2300 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3311 -119.8780 -131.5537 14.1677 2.3309 4.4720

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