GENERAL INFO

Title: 000066842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -948.793723992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8055 -1.4590 -1.3369 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6867 -126.0363 -125.8087 -5.6662 -6.2258 -1.8861

JOB |

Energies

Energy Value Units
SCF Done: -948.793719311 Eh
Zero-point correction 0.371155 Eh
Thermal correction to Energy 0.390106 Eh
Thermal correction to Enthalpy 0.391050 Eh
Thermal correction to Gibbs Free Energy 0.325416 Eh
Sum of electronic and zero-point Energies -948.422565 Eh
Sum of electronic and thermal Energies -948.403614 Eh
Sum of electronic and thermal Enthalpies -948.402670 Eh
Sum of electronic and thermal Free Energies -948.468303 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8097 1.4361 -1.3529 3.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1821 -126.0039 -125.7778 -5.5493 6.1578 1.8616

Report data Creative Commons License
This HTML file Creative Commons License