GENERAL INFO

Title: 000180984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106481
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: -1365.42180441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2887 3.6356 1.0696 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8108 -158.1437 -166.4410 -0.5432 -11.4851 9.2672

JOB |

Energies

Energy Value Units
SCF Done: -1365.42181543 Eh
Zero-point correction 0.414580 Eh
Thermal correction to Energy 0.442016 Eh
Thermal correction to Enthalpy 0.442960 Eh
Thermal correction to Gibbs Free Energy 0.353207 Eh
Sum of electronic and zero-point Energies -1365.007236 Eh
Sum of electronic and thermal Energies -1364.979800 Eh
Sum of electronic and thermal Enthalpies -1364.978856 Eh
Sum of electronic and thermal Free Energies -1365.068609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8088 3.3723 -0.5851 4.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7720 -156.4002 -167.9133 6.6656 -11.4331 -6.0805

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