GENERAL INFO

Title: 000184390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 F 1 O 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: -908.149033162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 -1.1617 -0.6907 1.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2717 -127.2479 -124.7982 -1.7827 -0.9412 -3.6526

JOB |

Energies

Energy Value Units
SCF Done: -908.148990108 Eh
Zero-point correction 0.305584 Eh
Thermal correction to Energy 0.322662 Eh
Thermal correction to Enthalpy 0.323606 Eh
Thermal correction to Gibbs Free Energy 0.261362 Eh
Sum of electronic and zero-point Energies -907.843406 Eh
Sum of electronic and thermal Energies -907.826328 Eh
Sum of electronic and thermal Enthalpies -907.825384 Eh
Sum of electronic and thermal Free Energies -907.887628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 1.1599 -0.7060 1.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2196 -127.2616 -124.8914 -0.8226 1.0049 3.7219

Report data Creative Commons License
This HTML file Creative Commons License