GENERAL INFO

Title: 000119150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1256.79841211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5140 0.7784 2.7467 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9654 -148.6776 -173.9739 9.4409 -0.5567 -6.2226

JOB |

Energies

Energy Value Units
SCF Done: -1256.79844083 Eh
Zero-point correction 0.478852 Eh
Thermal correction to Energy 0.506908 Eh
Thermal correction to Enthalpy 0.507852 Eh
Thermal correction to Gibbs Free Energy 0.418546 Eh
Sum of electronic and zero-point Energies -1256.319588 Eh
Sum of electronic and thermal Energies -1256.291533 Eh
Sum of electronic and thermal Enthalpies -1256.290589 Eh
Sum of electronic and thermal Free Energies -1256.379894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0091 -2.2957 -2.6801 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5915 -158.5020 -174.2803 -16.8433 2.2063 -5.3349

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