GENERAL INFO

Title: 000180983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 F 1 O 4
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: -1365.42174354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7146 1.5154 -2.1918 3.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6039 -153.6332 -178.6775 12.5148 12.6513 -1.0742

JOB |

Energies

Energy Value Units
SCF Done: -1365.42173237 Eh
Zero-point correction 0.414581 Eh
Thermal correction to Energy 0.442093 Eh
Thermal correction to Enthalpy 0.443037 Eh
Thermal correction to Gibbs Free Energy 0.350675 Eh
Sum of electronic and zero-point Energies -1365.007151 Eh
Sum of electronic and thermal Energies -1364.979640 Eh
Sum of electronic and thermal Enthalpies -1364.978695 Eh
Sum of electronic and thermal Free Energies -1365.071058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2418 -1.6466 -2.4055 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9604 -159.8394 -176.8043 12.0082 -11.9947 5.5656

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