GENERAL INFO

Title: 000184388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -983.295438113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4046 -3.0885 2.5034 4.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9452 -135.6347 -125.2632 11.6223 -7.2872 3.1095

JOB |

Energies

Energy Value Units
SCF Done: -983.295402085 Eh
Zero-point correction 0.308748 Eh
Thermal correction to Energy 0.327012 Eh
Thermal correction to Enthalpy 0.327956 Eh
Thermal correction to Gibbs Free Energy 0.262534 Eh
Sum of electronic and zero-point Energies -982.986654 Eh
Sum of electronic and thermal Energies -982.968390 Eh
Sum of electronic and thermal Enthalpies -982.967446 Eh
Sum of electronic and thermal Free Energies -983.032868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2399 -3.5647 -1.9651 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0906 -137.4874 -124.7764 -11.6600 -5.3753 -1.7160

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